REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f9w_1_A DATA FIRST_RESID 385 DATA SEQUENCE GNIRVYCRIR PALKNLEXXD TSLINVNEFD DNSGVQSMEV TXXXXXXXVH DATA SEQUENCE EFKFDKIFDQ QDTNVDVFKE VGQLVQSSLD GYNVCIFAYG QTGSGKTFTM DATA SEQUENCE LNPGDGIIPS TISHIFNWIN KLKTKGWDYK VNCEFIEIYN ENIVDLLRXX DATA SEQUENCE XXXXXXXXXX LKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANKL DATA SEQUENCE RSTXXXXXXX HSSRSHSIFI IHLSGSNAKT GAHSYGTLNL VDLAGSARXX DATA SEQUENCE XXXXXXXXLR ETQNINKSLS CLGDVIHALG QPDSTKRHIP FRNSKLTYLL DATA SEQUENCE QYSLTGDSKT LMFVNISPSS SHINETLNSL RFASKVNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 385 G C 0.000 174.958 174.900 0.096 0.000 0.946 385 G CA 0.000 45.173 45.100 0.122 0.000 0.502 386 N N 0.833 119.590 118.700 0.096 0.000 2.529 386 N HA 0.499 5.239 4.740 -0.000 0.000 0.278 386 N C -0.107 175.437 175.510 0.057 0.000 1.146 386 N CA 0.179 53.266 53.050 0.062 0.000 0.980 386 N CB 1.478 39.996 38.487 0.052 0.000 1.124 386 N HN 0.208 nan 8.380 nan 0.000 0.458 387 I N 1.982 122.567 120.570 0.026 0.000 2.441 387 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 387 I C 0.039 176.127 176.117 -0.048 0.000 0.994 387 I CA -0.702 60.604 61.300 0.010 0.000 1.144 387 I CB 1.547 39.548 38.000 0.000 0.000 1.314 387 I HN 0.168 nan 8.210 nan 0.000 0.445 388 R N 3.620 124.056 120.500 -0.108 0.000 2.725 388 R HA 0.784 5.124 4.340 -0.000 0.000 0.277 388 R C -1.655 174.361 176.300 -0.473 0.000 0.987 388 R CA -0.748 55.176 56.100 -0.292 0.000 0.901 388 R CB 2.441 32.550 30.300 -0.317 0.000 1.207 388 R HN 0.348 nan 8.270 nan 0.000 0.463 389 V N 3.247 122.814 119.914 -0.578 0.000 2.577 389 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 389 V C -1.398 174.399 176.094 -0.496 0.000 1.042 389 V CA -0.882 61.169 62.300 -0.415 0.000 0.872 389 V CB 1.554 33.360 31.823 -0.029 0.000 0.998 389 V HN 0.605 nan 8.190 nan 0.000 0.423 390 Y N 2.238 122.439 120.300 -0.166 0.000 2.446 390 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 390 Y C 0.387 176.056 175.900 -0.385 0.000 0.984 390 Y CA -0.752 57.155 58.100 -0.322 0.000 1.058 390 Y CB 1.559 39.634 38.460 -0.641 0.000 1.220 390 Y HN 0.743 nan 8.280 nan 0.000 0.455 391 C N 2.808 121.781 119.300 -0.545 0.000 2.403 391 C HA 0.837 5.297 4.460 -0.000 0.000 0.361 391 C C -0.054 174.860 174.990 -0.126 0.000 1.274 391 C CA -0.475 58.111 59.018 -0.719 0.000 2.433 391 C CB 0.741 27.770 27.740 -1.185 0.000 2.323 391 C HN 1.013 nan 8.230 nan 0.000 0.614 392 R N 2.947 123.441 120.500 -0.011 0.000 3.009 392 R HA 0.523 4.863 4.340 -0.000 0.000 0.278 392 R C -1.668 174.676 176.300 0.074 0.000 1.515 392 R CA -0.278 55.934 56.100 0.187 0.000 1.055 392 R CB -0.207 30.321 30.300 0.381 0.000 1.345 392 R HN 0.641 nan 8.270 nan 0.000 0.421 393 I N 3.611 124.214 120.570 0.055 0.000 2.764 393 I HA 0.471 4.641 4.170 -0.000 0.000 0.294 393 I C 0.572 176.690 176.117 0.001 0.000 1.045 393 I CA -0.205 61.104 61.300 0.014 0.000 1.340 393 I CB 0.586 38.598 38.000 0.020 0.000 1.436 393 I HN 0.574 nan 8.210 nan 0.000 0.567 394 R N 5.182 125.657 120.500 -0.041 0.000 2.888 394 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 394 R C -3.227 173.026 176.300 -0.079 0.000 1.020 394 R CA -2.036 54.005 56.100 -0.099 0.000 0.963 394 R CB 1.305 31.506 30.300 -0.165 0.000 1.197 394 R HN 0.240 nan 8.270 nan 0.000 0.481 395 P HA 0.164 nan 4.420 nan 0.000 0.275 395 P C -0.111 177.152 177.300 -0.062 0.000 1.228 395 P CA -0.168 62.890 63.100 -0.070 0.000 0.786 395 P CB 0.799 32.452 31.700 -0.079 0.000 0.927 396 A N 3.318 126.117 122.820 -0.036 0.000 2.377 396 A HA 0.319 4.639 4.320 -0.000 0.000 0.274 396 A C 0.343 177.907 177.584 -0.032 0.000 1.178 396 A CA 0.489 52.511 52.037 -0.026 0.000 0.836 396 A CB -0.580 18.408 19.000 -0.020 0.000 1.111 396 A HN 0.581 nan 8.150 nan 0.000 0.517 397 L N -2.767 118.444 121.223 -0.021 0.000 2.389 397 L HA 0.471 4.811 4.340 -0.000 0.000 0.249 397 L C 0.936 177.798 176.870 -0.014 0.000 1.083 397 L CA -0.556 54.273 54.840 -0.020 0.000 0.876 397 L CB 1.763 43.814 42.059 -0.015 0.000 1.489 397 L HN 0.879 nan 8.230 nan 0.000 0.412 398 K N -0.915 119.479 120.400 -0.011 0.000 2.314 398 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 398 K C 0.898 177.495 176.600 -0.005 0.000 1.045 398 K CA 1.188 57.470 56.287 -0.008 0.000 0.988 398 K CB -0.127 32.369 32.500 -0.007 0.000 0.783 398 K HN 0.564 nan 8.250 nan 0.000 0.484 399 N N 0.158 118.858 118.700 -0.000 0.000 2.135 399 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 399 N C 0.829 176.341 175.510 0.003 0.000 1.027 399 N CA 1.114 54.166 53.050 0.005 0.000 0.849 399 N CB 0.055 38.549 38.487 0.012 0.000 1.002 399 N HN 0.141 nan 8.380 nan 0.000 0.425 400 L N -1.447 119.777 121.223 0.002 0.000 3.146 400 L HA 0.296 4.636 4.340 -0.000 0.000 0.229 400 L C -0.778 176.068 176.870 -0.039 0.000 2.007 400 L CA -0.841 53.989 54.840 -0.018 0.000 2.100 400 L CB 0.766 42.821 42.059 -0.007 0.000 2.137 400 L HN -0.041 nan 8.230 nan 0.000 0.564 405 T N 0.109 114.657 114.554 -0.010 0.000 1.873 405 T HA -0.196 4.154 4.350 -0.000 0.000 0.602 405 T C 0.214 174.917 174.700 0.005 0.000 0.910 405 T CA 1.109 63.209 62.100 -0.000 0.000 2.776 405 T CB -1.422 67.448 68.868 0.004 0.000 1.680 405 T HN 0.526 nan 8.240 nan 0.000 0.455 406 S N 0.048 115.757 115.700 0.015 0.000 2.590 406 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 406 S C 0.102 174.723 174.600 0.036 0.000 1.147 406 S CA -0.621 57.594 58.200 0.024 0.000 0.963 406 S CB 1.112 64.327 63.200 0.025 0.000 1.124 406 S HN 0.729 nan 8.310 nan 0.000 0.458 407 L N 2.586 123.837 121.223 0.046 0.000 2.664 407 L HA 0.478 4.818 4.340 -0.000 0.000 0.233 407 L C 0.268 177.187 176.870 0.082 0.000 1.113 407 L CA 0.263 55.140 54.840 0.061 0.000 0.896 407 L CB -0.350 41.749 42.059 0.066 0.000 1.163 407 L HN 0.542 nan 8.230 nan 0.000 0.497 408 I N 1.551 122.167 120.570 0.076 0.000 2.501 408 I HA -0.039 4.131 4.170 -0.000 0.000 0.305 408 I C 0.509 176.680 176.117 0.090 0.000 1.197 408 I CA 0.312 61.666 61.300 0.090 0.000 1.793 408 I CB -1.161 36.877 38.000 0.064 0.000 1.521 408 I HN 0.124 nan 8.210 nan 0.000 0.843 409 N N 4.232 122.993 118.700 0.101 0.000 2.399 409 N HA 0.092 4.832 4.740 -0.000 0.000 0.259 409 N C -0.616 174.957 175.510 0.105 0.000 1.160 409 N CA 0.002 53.105 53.050 0.089 0.000 0.946 409 N CB 0.665 39.200 38.487 0.079 0.000 1.156 409 N HN 0.182 nan 8.380 nan 0.000 0.489 410 V N 4.468 124.439 119.914 0.095 0.000 2.372 410 V HA 0.144 4.264 4.120 -0.000 0.000 0.261 410 V C 0.340 176.493 176.094 0.098 0.000 1.055 410 V CA -0.812 61.551 62.300 0.106 0.000 0.930 410 V CB -0.097 31.785 31.823 0.098 0.000 1.031 410 V HN 0.642 nan 8.190 nan 0.000 0.479 411 N N 3.613 122.372 118.700 0.098 0.000 2.415 411 N HA 0.078 4.818 4.740 -0.000 0.000 0.248 411 N C 0.362 175.926 175.510 0.090 0.000 1.271 411 N CA -0.159 52.938 53.050 0.078 0.000 0.913 411 N CB 0.531 39.054 38.487 0.059 0.000 1.129 411 N HN 0.545 nan 8.380 nan 0.000 0.444 412 E N 0.605 120.856 120.200 0.084 0.000 2.384 412 E HA -0.046 4.304 4.350 -0.000 0.000 0.266 412 E C -0.267 176.417 176.600 0.139 0.000 1.012 412 E CA -0.116 56.354 56.400 0.117 0.000 0.901 412 E CB 0.300 30.059 29.700 0.097 0.000 0.967 412 E HN 0.326 nan 8.360 nan 0.000 0.435 413 F N 3.439 123.417 119.950 0.047 0.000 2.569 413 F HA -0.117 4.410 4.527 -0.000 0.000 0.395 413 F C 0.877 176.699 175.800 0.038 0.000 1.028 413 F CA 0.437 58.464 58.000 0.045 0.000 1.158 413 F CB 0.259 39.288 39.000 0.049 0.000 1.023 413 F HN 0.226 nan 8.300 nan 0.000 0.547 414 D N 6.943 127.130 120.400 -0.355 0.000 2.563 414 D HA -0.024 4.616 4.640 -0.000 0.000 0.222 414 D C 0.497 176.647 176.300 -0.250 0.000 1.145 414 D CA -0.120 53.764 54.000 -0.193 0.000 1.001 414 D CB 0.126 40.830 40.800 -0.161 0.000 1.049 414 D HN 0.655 nan 8.370 nan 0.000 0.515 415 D N 1.174 121.640 120.400 0.110 0.000 2.429 415 D HA -0.160 4.480 4.640 -0.000 0.000 0.237 415 D C 0.727 177.101 176.300 0.123 0.000 1.045 415 D CA 0.374 54.570 54.000 0.327 0.000 0.974 415 D CB -0.078 41.039 40.800 0.528 0.000 0.871 415 D HN 0.466 nan 8.370 nan 0.000 0.525 416 N N 0.273 118.989 118.700 0.028 0.000 2.335 416 N HA -0.099 4.641 4.740 -0.000 0.000 0.197 416 N C 1.614 177.115 175.510 -0.015 0.000 1.045 416 N CA 0.866 53.926 53.050 0.016 0.000 0.928 416 N CB 0.111 38.600 38.487 0.005 0.000 1.118 416 N HN 0.090 nan 8.380 nan 0.000 0.471 417 S N 0.176 115.844 115.700 -0.053 0.000 2.528 417 S HA 0.020 4.490 4.470 -0.000 0.000 0.244 417 S C 1.645 176.194 174.600 -0.085 0.000 0.982 417 S CA 0.908 59.068 58.200 -0.067 0.000 0.953 417 S CB -0.410 62.738 63.200 -0.086 0.000 0.754 417 S HN 0.622 nan 8.310 nan 0.000 0.529 418 G N 0.532 109.271 108.800 -0.101 0.000 2.257 418 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 418 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 418 G C 0.597 175.338 174.900 -0.264 0.000 0.984 418 G CA 0.913 45.961 45.100 -0.086 0.000 0.626 418 G HN 1.442 nan 8.290 nan 0.000 0.540 419 V N -2.766 116.961 119.914 -0.312 0.000 4.308 419 V HA 0.788 4.908 4.120 -0.000 0.000 0.265 419 V C 0.468 176.238 176.094 -0.540 0.000 0.981 419 V CA 1.150 63.265 62.300 -0.309 0.000 0.740 419 V CB 1.004 32.714 31.823 -0.189 0.000 1.144 419 V HN 1.255 nan 8.190 nan 0.000 0.363 420 Q N -0.620 119.015 119.800 -0.275 0.000 3.256 420 Q HA 0.234 4.574 4.340 -0.000 0.000 0.182 420 Q C -0.857 175.151 176.000 0.014 0.000 0.867 420 Q CA -0.016 55.682 55.803 -0.176 0.000 1.337 420 Q CB 0.318 29.000 28.738 -0.093 0.000 1.538 420 Q HN 0.970 nan 8.270 nan 0.000 0.646 421 S N 2.795 118.499 115.700 0.007 0.000 2.632 421 S HA 0.790 5.260 4.470 -0.000 0.000 0.254 421 S C 0.092 174.780 174.600 0.148 0.000 1.291 421 S CA 0.365 58.604 58.200 0.066 0.000 0.974 421 S CB 0.489 63.697 63.200 0.014 0.000 1.016 421 S HN 0.735 nan 8.310 nan 0.000 0.579 422 M N -0.494 119.215 119.600 0.182 0.000 2.635 422 M HA 0.440 4.920 4.480 -0.000 0.000 0.283 422 M C -2.526 173.932 176.300 0.264 0.000 1.014 422 M CA -0.641 54.793 55.300 0.224 0.000 0.850 422 M CB 1.158 33.931 32.600 0.287 0.000 1.798 422 M HN 0.467 nan 8.290 nan 0.000 0.552 423 E N 2.056 122.383 120.200 0.211 0.000 2.248 423 E HA 0.773 5.123 4.350 -0.000 0.000 0.267 423 E C -1.197 175.547 176.600 0.240 0.000 0.877 423 E CA -1.165 55.359 56.400 0.207 0.000 0.759 423 E CB 3.057 32.812 29.700 0.092 0.000 1.182 423 E HN 0.502 nan 8.360 nan 0.000 0.418 424 V N 1.856 121.972 119.914 0.337 0.000 2.732 424 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 424 V C -0.059 176.179 176.094 0.240 0.000 1.053 424 V CA -0.454 62.020 62.300 0.289 0.000 0.957 424 V CB 1.890 33.926 31.823 0.354 0.000 1.018 424 V HN 0.875 nan 8.190 nan 0.000 0.452 434 H N 2.597 121.664 119.070 -0.005 0.000 2.463 434 H HA 0.621 5.177 4.556 -0.000 0.000 0.332 434 H C -0.212 174.880 175.328 -0.395 0.000 1.127 434 H CA -0.230 55.716 56.048 -0.171 0.000 1.238 434 H CB 1.822 31.585 29.762 0.002 0.000 1.478 434 H HN 0.617 nan 8.280 nan 0.000 0.499 435 E N 2.575 122.409 120.200 -0.610 0.000 2.191 435 E HA 0.379 4.729 4.350 -0.000 0.000 0.274 435 E C -1.310 174.655 176.600 -1.058 0.000 0.948 435 E CA -0.635 55.425 56.400 -0.566 0.000 0.802 435 E CB 1.198 30.719 29.700 -0.297 0.000 1.137 435 E HN 0.374 nan 8.360 nan 0.000 0.397 436 F N 1.094 121.060 119.950 0.027 0.000 2.654 436 F HA 0.338 4.865 4.527 -0.000 0.000 0.308 436 F C -0.400 175.338 175.800 -0.103 0.000 1.108 436 F CA -0.952 57.002 58.000 -0.076 0.000 0.957 436 F CB 1.555 40.599 39.000 0.074 0.000 1.309 436 F HN 0.261 nan 8.300 nan 0.000 0.446 437 K N 1.567 121.865 120.400 -0.169 0.000 2.987 437 K HA 0.398 4.718 4.320 -0.000 0.000 0.224 437 K C -1.577 174.892 176.600 -0.218 0.000 1.209 437 K CA -0.351 55.877 56.287 -0.099 0.000 0.971 437 K CB 0.136 32.581 32.500 -0.093 0.000 1.252 437 K HN 0.426 nan 8.250 nan 0.000 0.580 438 F N 1.243 121.195 119.950 0.003 0.000 2.290 438 F HA 0.010 4.537 4.527 -0.000 0.000 0.282 438 F C 1.610 177.360 175.800 -0.084 0.000 1.251 438 F CA 0.026 57.993 58.000 -0.054 0.000 1.269 438 F CB 0.274 39.243 39.000 -0.052 0.000 1.455 438 F HN 0.400 nan 8.300 nan 0.000 0.501 439 D N 0.185 120.629 120.400 0.074 0.000 2.325 439 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 439 D C -0.373 176.121 176.300 0.322 0.000 1.096 439 D CA 0.517 54.550 54.000 0.055 0.000 0.844 439 D CB 0.129 40.829 40.800 -0.166 0.000 0.925 439 D HN 0.339 nan 8.370 nan 0.000 0.513 440 K N 0.457 121.035 120.400 0.296 0.000 3.221 440 K HA 0.009 4.329 4.320 -0.000 0.000 0.405 440 K C -2.052 174.462 176.600 -0.144 0.000 1.279 440 K CA -0.305 56.137 56.287 0.258 0.000 1.004 440 K CB -0.233 32.400 32.500 0.223 0.000 1.209 440 K HN -0.139 nan 8.250 nan 0.000 0.438 441 I N 3.732 124.216 120.570 -0.144 0.000 2.607 441 I HA 0.540 4.710 4.170 -0.000 0.000 0.305 441 I C -0.607 175.322 176.117 -0.315 0.000 0.995 441 I CA -1.045 60.104 61.300 -0.251 0.000 1.148 441 I CB 1.020 39.017 38.000 -0.005 0.000 1.323 441 I HN 0.382 nan 8.210 nan 0.000 0.461 442 F N 2.507 122.509 119.950 0.087 0.000 2.500 442 F HA 0.339 4.866 4.527 -0.000 0.000 0.349 442 F C 0.173 175.996 175.800 0.039 0.000 1.127 442 F CA -1.081 56.961 58.000 0.069 0.000 0.998 442 F CB 0.774 39.831 39.000 0.094 0.000 1.237 442 F HN 0.330 nan 8.300 nan 0.000 0.439 443 D N 2.115 122.643 120.400 0.213 0.000 2.348 443 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 443 D C 1.308 177.659 176.300 0.085 0.000 1.110 443 D CA -0.084 53.985 54.000 0.115 0.000 0.967 443 D CB 1.257 42.111 40.800 0.092 0.000 1.139 443 D HN 0.696 nan 8.370 nan 0.000 0.466 444 Q N 1.203 121.026 119.800 0.037 0.000 2.325 444 Q HA -0.307 4.033 4.340 -0.000 0.000 0.211 444 Q C 1.325 177.323 176.000 -0.003 0.000 0.988 444 Q CA 1.638 57.440 55.803 -0.002 0.000 0.887 444 Q CB -0.448 28.277 28.738 -0.021 0.000 0.915 444 Q HN 0.507 nan 8.270 nan 0.000 0.440 445 Q N 1.487 121.299 119.800 0.020 0.000 2.084 445 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 445 Q C 0.205 176.209 176.000 0.007 0.000 0.978 445 Q CA 1.180 56.992 55.803 0.014 0.000 0.844 445 Q CB -0.156 28.599 28.738 0.028 0.000 0.898 445 Q HN 0.355 nan 8.270 nan 0.000 0.426 446 D N 1.641 122.054 120.400 0.022 0.000 2.424 446 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 446 D C 0.256 176.518 176.300 -0.064 0.000 1.134 446 D CA 0.587 54.572 54.000 -0.026 0.000 0.881 446 D CB 1.088 41.879 40.800 -0.015 0.000 1.191 446 D HN 0.229 nan 8.370 nan 0.000 0.445 447 T N 0.118 114.619 114.554 -0.089 0.000 2.910 447 T HA 0.143 4.493 4.350 -0.000 0.000 0.279 447 T C 1.222 175.864 174.700 -0.098 0.000 0.989 447 T CA -0.558 61.510 62.100 -0.053 0.000 0.968 447 T CB 1.011 69.860 68.868 -0.032 0.000 1.135 447 T HN 0.027 nan 8.240 nan 0.000 0.562 448 N N -0.033 118.649 118.700 -0.030 0.000 2.120 448 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 448 N C 1.913 177.358 175.510 -0.108 0.000 1.024 448 N CA 1.185 54.186 53.050 -0.082 0.000 0.852 448 N CB -0.995 37.426 38.487 -0.110 0.000 1.003 448 N HN 0.453 nan 8.380 nan 0.000 0.424 449 V N 1.398 121.254 119.914 -0.096 0.000 2.332 449 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 449 V C 1.759 177.808 176.094 -0.076 0.000 1.055 449 V CA 1.644 63.903 62.300 -0.069 0.000 1.038 449 V CB -0.452 31.328 31.823 -0.072 0.000 0.651 449 V HN 0.275 nan 8.190 nan 0.000 0.450 450 D N -0.045 120.264 120.400 -0.152 0.000 2.084 450 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 450 D C 2.247 178.310 176.300 -0.395 0.000 0.990 450 D CA 1.416 55.278 54.000 -0.230 0.000 0.826 450 D CB -0.277 40.374 40.800 -0.248 0.000 0.971 450 D HN 0.290 nan 8.370 nan 0.000 0.453 451 V N 0.879 120.458 119.914 -0.558 0.000 2.287 451 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 451 V C 2.232 178.177 176.094 -0.248 0.000 1.053 451 V CA 1.485 63.360 62.300 -0.710 0.000 1.027 451 V CB -0.524 30.988 31.823 -0.519 0.000 0.646 451 V HN 0.137 nan 8.190 nan 0.000 0.447 452 F N 0.674 120.469 119.950 -0.257 0.000 2.325 452 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 452 F C 2.248 177.945 175.800 -0.172 0.000 1.090 452 F CA 1.496 59.388 58.000 -0.180 0.000 1.392 452 F CB -0.165 38.722 39.000 -0.189 0.000 1.053 452 F HN 0.010 nan 8.300 nan 0.000 0.521 453 K N 0.048 120.381 120.400 -0.113 0.000 2.280 453 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 453 K C 2.057 178.514 176.600 -0.238 0.000 1.047 453 K CA 1.111 57.302 56.287 -0.159 0.000 0.942 453 K CB -0.080 32.370 32.500 -0.082 0.000 0.739 453 K HN 0.255 nan 8.250 nan 0.000 0.457 454 E N 0.190 120.254 120.200 -0.227 0.000 2.030 454 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 454 E C 2.071 178.536 176.600 -0.225 0.000 0.974 454 E CA 0.731 57.030 56.400 -0.168 0.000 0.807 454 E CB -0.066 29.581 29.700 -0.087 0.000 0.771 454 E HN -0.023 nan 8.360 nan 0.000 0.451 455 V N 0.970 120.713 119.914 -0.285 0.000 2.233 455 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 455 V C 2.442 178.234 176.094 -0.505 0.000 1.050 455 V CA 2.116 64.253 62.300 -0.270 0.000 1.010 455 V CB -1.216 30.517 31.823 -0.151 0.000 0.637 455 V HN 0.460 nan 8.190 nan 0.000 0.444 456 G N -0.787 107.332 108.800 -1.134 0.000 2.857 456 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.226 456 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.226 456 G C 1.401 176.004 174.900 -0.496 0.000 1.100 456 G CA 1.820 46.167 45.100 -1.255 0.000 0.744 456 G HN 0.544 nan 8.290 nan 0.000 0.642 457 Q N 0.499 120.110 119.800 -0.315 0.000 1.998 457 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 457 Q C 2.570 178.517 176.000 -0.090 0.000 1.002 457 Q CA 2.350 58.078 55.803 -0.125 0.000 0.858 457 Q CB -0.613 28.070 28.738 -0.091 0.000 0.932 457 Q HN 0.667 nan 8.270 nan 0.000 0.416 458 L N -1.053 120.118 121.223 -0.087 0.000 2.109 458 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 458 L C 1.951 178.785 176.870 -0.060 0.000 1.086 458 L CA 1.444 56.244 54.840 -0.066 0.000 0.760 458 L CB -0.494 41.560 42.059 -0.008 0.000 0.910 458 L HN 0.200 nan 8.230 nan 0.000 0.437 459 V N 0.563 120.446 119.914 -0.051 0.000 2.688 459 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 459 V C 2.615 178.718 176.094 0.015 0.000 1.084 459 V CA 1.903 64.204 62.300 0.003 0.000 1.103 459 V CB -1.695 30.147 31.823 0.033 0.000 0.688 459 V HN 0.796 nan 8.190 nan 0.000 0.480 460 Q N 0.778 120.581 119.800 0.004 0.000 2.472 460 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 460 Q C 2.040 177.864 176.000 -0.293 0.000 0.958 460 Q CA 1.189 56.897 55.803 -0.158 0.000 0.932 460 Q CB -0.441 28.188 28.738 -0.181 0.000 1.007 460 Q HN 0.564 nan 8.270 nan 0.000 0.508 461 S N 1.741 117.317 115.700 -0.206 0.000 2.399 461 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 461 S C 2.061 176.603 174.600 -0.097 0.000 1.022 461 S CA 1.366 59.419 58.200 -0.245 0.000 0.983 461 S CB -0.236 62.788 63.200 -0.294 0.000 0.803 461 S HN 0.572 nan 8.310 nan 0.000 0.480 462 S N 2.438 118.111 115.700 -0.046 0.000 2.387 462 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 462 S C 1.674 176.268 174.600 -0.010 0.000 1.035 462 S CA 1.018 59.222 58.200 0.005 0.000 1.014 462 S CB -0.595 62.592 63.200 -0.022 0.000 0.836 462 S HN 0.353 nan 8.310 nan 0.000 0.466 463 L N 1.286 122.437 121.223 -0.120 0.000 2.362 463 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 463 L C 0.878 177.688 176.870 -0.101 0.000 1.134 463 L CA 0.914 55.673 54.840 -0.135 0.000 0.807 463 L CB -0.299 41.451 42.059 -0.514 0.000 0.927 463 L HN 0.143 nan 8.230 nan 0.000 0.447 464 D N -0.129 120.216 120.400 -0.091 0.000 2.561 464 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 464 D C 1.547 177.965 176.300 0.197 0.000 1.198 464 D CA 0.668 54.671 54.000 0.004 0.000 0.826 464 D CB 0.337 41.107 40.800 -0.051 0.000 0.992 464 D HN 0.233 nan 8.370 nan 0.000 0.490 465 G N 0.402 109.286 108.800 0.140 0.000 2.205 465 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.269 465 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.269 465 G C 0.326 175.312 174.900 0.144 0.000 0.977 465 G CA 0.383 45.566 45.100 0.138 0.000 0.652 465 G HN 0.336 nan 8.290 nan 0.000 0.539 466 Y N 0.732 121.033 120.300 0.000 0.000 2.299 466 Y HA 0.487 5.037 4.550 0.000 0.000 0.335 466 Y C 1.003 176.911 175.900 0.015 0.000 1.287 466 Y CA -0.468 57.639 58.100 0.012 0.000 1.424 466 Y CB 0.568 39.026 38.460 -0.003 0.000 1.326 466 Y HN 0.106 nan 8.280 nan 0.000 0.567 467 N N -0.097 118.711 118.700 0.180 0.000 2.370 467 N HA 0.600 5.340 4.740 -0.000 0.000 0.303 467 N C -1.548 174.046 175.510 0.141 0.000 1.103 467 N CA -0.454 52.674 53.050 0.130 0.000 0.848 467 N CB 2.128 40.689 38.487 0.123 0.000 1.235 467 N HN 0.228 nan 8.380 nan 0.000 0.496 468 V N 0.543 120.513 119.914 0.095 0.000 2.841 468 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 468 V C -0.639 175.480 176.094 0.042 0.000 1.090 468 V CA -0.642 61.707 62.300 0.082 0.000 0.930 468 V CB 2.266 34.124 31.823 0.059 0.000 1.014 468 V HN 0.714 nan 8.190 nan 0.000 0.425 469 C N 5.318 124.638 119.300 0.033 0.000 2.441 469 C HA 0.696 5.156 4.460 -0.000 0.000 0.318 469 C C -0.606 174.289 174.990 -0.158 0.000 1.222 469 C CA -0.595 58.352 59.018 -0.118 0.000 1.474 469 C CB 0.879 28.602 27.740 -0.027 0.000 2.125 469 C HN 0.639 nan 8.230 nan 0.000 0.479 470 I N 3.195 123.575 120.570 -0.318 0.000 2.466 470 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 470 I C -0.926 175.038 176.117 -0.255 0.000 1.026 470 I CA -0.235 61.020 61.300 -0.075 0.000 1.078 470 I CB 1.263 39.312 38.000 0.082 0.000 1.249 470 I HN 0.449 nan 8.210 nan 0.000 0.429 471 F N 3.664 123.783 119.950 0.282 0.000 2.495 471 F HA 0.660 5.187 4.527 -0.000 0.000 0.327 471 F C 0.445 176.426 175.800 0.303 0.000 1.103 471 F CA -0.776 57.367 58.000 0.237 0.000 0.949 471 F CB 2.160 41.279 39.000 0.197 0.000 1.142 471 F HN 0.513 nan 8.300 nan 0.000 0.457 472 A N 3.960 127.006 122.820 0.378 0.000 2.394 472 A HA 0.520 4.840 4.320 -0.000 0.000 0.333 472 A C -1.557 176.160 177.584 0.221 0.000 1.397 472 A CA -0.466 51.734 52.037 0.273 0.000 0.884 472 A CB -0.308 18.765 19.000 0.123 0.000 1.147 472 A HN 0.722 nan 8.150 nan 0.000 0.505 473 Y N 2.012 122.359 120.300 0.078 0.000 2.534 473 Y HA 0.687 5.237 4.550 -0.000 0.000 0.329 473 Y C 0.389 176.218 175.900 -0.118 0.000 1.154 473 Y CA 0.287 58.321 58.100 -0.109 0.000 1.192 473 Y CB 1.796 40.064 38.460 -0.320 0.000 1.275 473 Y HN 1.355 nan 8.280 nan 0.000 0.491 474 G N 3.486 111.539 108.800 -1.244 0.000 2.335 474 G HA2 0.033 3.993 3.960 -0.000 0.000 0.592 474 G HA3 0.033 3.993 3.960 -0.000 0.000 0.592 474 G C -1.577 172.995 174.900 -0.547 0.000 1.442 474 G CA -0.613 43.992 45.100 -0.824 0.000 0.976 474 G HN 0.947 nan 8.290 nan 0.000 0.652 475 Q N 0.228 119.787 119.800 -0.402 0.000 2.394 475 Q HA 0.286 4.626 4.340 -0.000 0.000 0.303 475 Q C 0.371 176.233 176.000 -0.231 0.000 1.117 475 Q CA 0.895 56.529 55.803 -0.281 0.000 0.966 475 Q CB 0.241 28.829 28.738 -0.250 0.000 1.275 475 Q HN 0.580 nan 8.270 nan 0.000 0.429 476 T N 1.987 116.432 114.554 -0.181 0.000 2.932 476 T HA 0.324 4.674 4.350 -0.000 0.000 0.312 476 T C 0.992 175.605 174.700 -0.145 0.000 1.071 476 T CA 0.751 62.772 62.100 -0.133 0.000 1.128 476 T CB 0.366 69.182 68.868 -0.086 0.000 0.984 476 T HN 0.965 nan 8.240 nan 0.000 0.549 477 G N 1.631 110.372 108.800 -0.097 0.000 2.179 477 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 477 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 477 G C 1.116 175.957 174.900 -0.098 0.000 0.977 477 G CA 0.832 45.882 45.100 -0.083 0.000 0.641 477 G HN 1.075 nan 8.290 nan 0.000 0.533 478 S N -0.219 115.407 115.700 -0.123 0.000 2.607 478 S HA 0.418 4.888 4.470 -0.000 0.000 0.224 478 S C 2.077 176.626 174.600 -0.086 0.000 0.969 478 S CA 1.414 59.545 58.200 -0.115 0.000 0.927 478 S CB 0.134 63.246 63.200 -0.145 0.000 0.772 478 S HN 2.388 nan 8.310 nan 0.000 0.533 479 G N 1.499 110.261 108.800 -0.063 0.000 2.184 479 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 479 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 479 G C 0.812 175.735 174.900 0.039 0.000 0.995 479 G CA 0.133 45.217 45.100 -0.026 0.000 0.651 479 G HN 0.505 nan 8.290 nan 0.000 0.511 480 K N 0.119 120.525 120.400 0.010 0.000 2.077 480 K HA -0.170 4.150 4.320 -0.000 0.000 0.213 480 K C 2.338 178.959 176.600 0.035 0.000 1.051 480 K CA 2.062 58.361 56.287 0.022 0.000 0.929 480 K CB -0.603 31.902 32.500 0.009 0.000 0.715 480 K HN 0.397 nan 8.250 nan 0.000 0.451 481 T N 0.917 115.500 114.554 0.049 0.000 2.904 481 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 481 T C 1.478 176.199 174.700 0.034 0.000 1.059 481 T CA 0.857 62.981 62.100 0.040 0.000 1.137 481 T CB -0.273 68.621 68.868 0.043 0.000 0.879 481 T HN 0.194 nan 8.240 nan 0.000 0.467 482 F N 2.452 122.358 119.950 -0.073 0.000 2.084 482 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 482 F C 2.449 178.174 175.800 -0.125 0.000 1.111 482 F CA 1.345 59.292 58.000 -0.089 0.000 1.224 482 F CB -0.875 38.078 39.000 -0.078 0.000 0.991 482 F HN 0.026 nan 8.300 nan 0.000 0.471 483 T N 0.535 115.194 114.554 0.175 0.000 2.737 483 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 483 T C 1.789 176.385 174.700 -0.173 0.000 1.040 483 T CA 2.008 64.091 62.100 -0.029 0.000 1.142 483 T CB -0.270 68.509 68.868 -0.149 0.000 0.861 483 T HN 0.217 nan 8.240 nan 0.000 0.456 484 M N -0.685 118.832 119.600 -0.137 0.000 2.429 484 M HA 0.373 4.853 4.480 -0.000 0.000 0.265 484 M C 1.578 177.751 176.300 -0.211 0.000 1.120 484 M CA 1.196 56.404 55.300 -0.154 0.000 1.173 484 M CB 0.240 32.795 32.600 -0.075 0.000 1.343 484 M HN 0.078 nan 8.290 nan 0.000 0.464 485 L N -1.029 120.070 121.223 -0.207 0.000 2.858 485 L HA 0.251 4.591 4.340 -0.000 0.000 0.251 485 L C 0.089 176.773 176.870 -0.309 0.000 1.149 485 L CA -0.306 54.385 54.840 -0.249 0.000 0.955 485 L CB 0.153 42.106 42.059 -0.176 0.000 1.289 485 L HN 0.169 nan 8.230 nan 0.000 0.542 486 N N 1.838 120.275 118.700 -0.439 0.000 2.217 486 N HA -0.059 4.681 4.740 -0.000 0.000 0.268 486 N C -2.389 172.860 175.510 -0.435 0.000 1.290 486 N CA -0.653 52.022 53.050 -0.625 0.000 0.831 486 N CB 0.473 38.162 38.487 -1.329 0.000 1.057 486 N HN -0.117 nan 8.380 nan 0.000 0.481 487 P HA -0.018 nan 4.420 nan 0.000 0.263 487 P C 0.939 178.089 177.300 -0.249 0.000 1.168 487 P CA 1.039 63.993 63.100 -0.243 0.000 0.759 487 P CB 0.305 31.899 31.700 -0.177 0.000 0.782 488 G N 2.955 111.618 108.800 -0.229 0.000 2.693 488 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.240 488 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.240 488 G C 1.255 175.994 174.900 -0.269 0.000 1.102 488 G CA 0.959 45.926 45.100 -0.222 0.000 0.694 488 G HN 0.487 nan 8.290 nan 0.000 0.531 489 D N 1.315 121.539 120.400 -0.294 0.000 2.146 489 D HA 0.179 4.819 4.640 -0.000 0.000 0.209 489 D C 2.089 178.184 176.300 -0.342 0.000 0.973 489 D CA 1.130 54.944 54.000 -0.310 0.000 0.860 489 D CB -0.997 39.611 40.800 -0.320 0.000 1.015 489 D HN 0.682 nan 8.370 nan 0.000 0.465 490 G N 1.372 109.942 108.800 -0.383 0.000 2.765 490 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.230 490 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.230 490 G C 1.490 176.214 174.900 -0.293 0.000 1.238 490 G CA -0.381 44.517 45.100 -0.338 0.000 0.854 490 G HN 0.205 nan 8.290 nan 0.000 0.579 491 I N 1.079 121.522 120.570 -0.211 0.000 2.208 491 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 491 I C 2.622 178.633 176.117 -0.177 0.000 1.097 491 I CA 1.324 62.566 61.300 -0.095 0.000 1.363 491 I CB -0.500 37.464 38.000 -0.059 0.000 1.051 491 I HN 0.507 nan 8.210 nan 0.000 0.413 492 I N 0.976 121.376 120.570 -0.285 0.000 2.163 492 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 492 I C -0.313 175.514 176.117 -0.484 0.000 1.081 492 I CA 1.531 62.566 61.300 -0.441 0.000 1.353 492 I CB -1.880 35.735 38.000 -0.641 0.000 1.054 492 I HN 0.132 nan 8.210 nan 0.000 0.407 493 P HA -0.115 nan 4.420 nan 0.000 0.215 493 P C 1.659 178.702 177.300 -0.428 0.000 1.153 493 P CA 1.551 64.404 63.100 -0.411 0.000 0.853 493 P CB -0.012 31.476 31.700 -0.353 0.000 0.788 494 S N -1.389 113.999 115.700 -0.519 0.000 2.423 494 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 494 S C 1.811 176.017 174.600 -0.657 0.000 1.014 494 S CA 1.586 59.285 58.200 -0.835 0.000 0.965 494 S CB -1.292 60.995 63.200 -1.521 0.000 0.785 494 S HN 0.269 nan 8.310 nan 0.000 0.495 495 T N 2.519 116.891 114.554 -0.304 0.000 2.851 495 T HA 0.165 4.515 4.350 -0.000 0.000 0.262 495 T C 1.736 176.336 174.700 -0.168 0.000 1.043 495 T CA 0.735 62.820 62.100 -0.026 0.000 1.140 495 T CB -0.317 68.538 68.868 -0.021 0.000 0.872 495 T HN 0.300 nan 8.240 nan 0.000 0.446 496 I N 0.967 121.311 120.570 -0.376 0.000 2.361 496 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 496 I C 2.642 178.365 176.117 -0.656 0.000 1.133 496 I CA 0.727 61.647 61.300 -0.634 0.000 1.413 496 I CB -0.207 37.370 38.000 -0.705 0.000 1.073 496 I HN 0.173 nan 8.210 nan 0.000 0.424 497 S N -0.444 115.055 115.700 -0.336 0.000 2.329 497 S HA -0.223 4.247 4.470 -0.000 0.000 0.215 497 S C 2.044 176.656 174.600 0.020 0.000 1.031 497 S CA 1.219 59.347 58.200 -0.121 0.000 0.985 497 S CB -0.318 62.788 63.200 -0.157 0.000 0.917 497 S HN 0.507 nan 8.310 nan 0.000 0.441 498 H N 1.191 120.222 119.070 -0.064 0.000 2.357 498 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 498 H C 1.858 177.309 175.328 0.205 0.000 1.108 498 H CA 2.015 58.136 56.048 0.123 0.000 1.273 498 H CB -0.454 29.520 29.762 0.353 0.000 1.367 498 H HN 0.344 nan 8.280 nan 0.000 0.498 499 I N -0.682 119.931 120.570 0.072 0.000 2.202 499 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 499 I C 2.076 178.261 176.117 0.114 0.000 1.091 499 I CA 1.098 62.400 61.300 0.003 0.000 1.368 499 I CB -0.341 37.624 38.000 -0.058 0.000 1.058 499 I HN 0.297 nan 8.210 nan 0.000 0.410 500 F N 0.997 120.928 119.950 -0.031 0.000 2.065 500 F HA -0.337 4.190 4.527 -0.000 0.000 0.298 500 F C 2.506 178.275 175.800 -0.052 0.000 1.112 500 F CA 1.046 59.023 58.000 -0.038 0.000 1.212 500 F CB -0.393 38.584 39.000 -0.038 0.000 0.975 500 F HN 0.232 nan 8.300 nan 0.000 0.476 501 N N -0.418 118.370 118.700 0.146 0.000 2.104 501 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 501 N C 1.467 176.934 175.510 -0.071 0.000 1.024 501 N CA 1.428 54.472 53.050 -0.009 0.000 0.853 501 N CB -1.057 37.388 38.487 -0.069 0.000 1.008 501 N HN 0.391 nan 8.380 nan 0.000 0.424 502 W N 1.516 122.697 121.300 -0.198 0.000 2.350 502 W HA -0.010 4.650 4.660 0.000 0.000 0.289 502 W C 2.053 178.417 176.519 -0.259 0.000 1.215 502 W CA 0.467 57.650 57.345 -0.271 0.000 1.236 502 W CB -0.157 29.054 29.460 -0.415 0.000 1.130 502 W HN 0.015 nan 8.180 nan 0.000 0.541 503 I N -0.074 120.518 120.570 0.036 0.000 2.233 503 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 503 I C 2.166 178.289 176.117 0.011 0.000 1.093 503 I CA 0.982 62.238 61.300 -0.072 0.000 1.380 503 I CB -0.733 37.232 38.000 -0.059 0.000 1.067 503 I HN -0.056 nan 8.210 nan 0.000 0.413 504 N N 1.606 120.306 118.700 -0.001 0.000 2.137 504 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 504 N C 1.774 177.285 175.510 0.001 0.000 1.017 504 N CA 1.613 54.657 53.050 -0.011 0.000 0.859 504 N CB -0.290 38.171 38.487 -0.043 0.000 1.002 504 N HN 0.435 nan 8.380 nan 0.000 0.428 505 K N 0.436 120.824 120.400 -0.020 0.000 2.418 505 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 505 K C 1.687 178.326 176.600 0.065 0.000 1.035 505 K CA 0.593 56.864 56.287 -0.027 0.000 1.003 505 K CB -0.024 32.379 32.500 -0.162 0.000 0.793 505 K HN 0.068 nan 8.250 nan 0.000 0.494 506 L N 0.700 121.987 121.223 0.106 0.000 2.253 506 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 506 L C 2.508 179.533 176.870 0.258 0.000 1.078 506 L CA 0.537 55.479 54.840 0.169 0.000 0.805 506 L CB -0.285 41.794 42.059 0.032 0.000 0.963 506 L HN 0.236 nan 8.230 nan 0.000 0.459 507 K N 0.338 120.860 120.400 0.204 0.000 2.034 507 K HA -0.299 4.021 4.320 -0.000 0.000 0.214 507 K C 1.903 178.606 176.600 0.170 0.000 1.051 507 K CA 2.417 58.827 56.287 0.205 0.000 0.931 507 K CB -0.595 31.982 32.500 0.128 0.000 0.715 507 K HN 0.394 nan 8.250 nan 0.000 0.446 508 T N -1.232 113.394 114.554 0.120 0.000 3.026 508 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 508 T C 1.178 175.950 174.700 0.120 0.000 1.149 508 T CA 1.250 63.406 62.100 0.093 0.000 1.088 508 T CB -0.141 68.762 68.868 0.058 0.000 0.857 508 T HN 0.279 nan 8.240 nan 0.000 0.551 509 K N 0.260 120.776 120.400 0.193 0.000 2.981 509 K HA 0.421 4.741 4.320 -0.000 0.000 0.213 509 K C 1.408 178.155 176.600 0.245 0.000 1.154 509 K CA 0.133 56.561 56.287 0.235 0.000 1.111 509 K CB -0.062 32.632 32.500 0.323 0.000 0.975 509 K HN 0.433 nan 8.250 nan 0.000 0.462 510 G N 0.844 109.728 108.800 0.141 0.000 2.480 510 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.246 510 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.246 510 G C 0.415 175.345 174.900 0.049 0.000 1.073 510 G CA 0.512 45.636 45.100 0.040 0.000 0.643 510 G HN 0.406 nan 8.290 nan 0.000 0.525 511 W N 1.323 122.682 121.300 0.099 0.000 1.545 511 W HA 0.424 5.084 4.660 0.000 0.000 0.317 511 W C 0.948 177.565 176.519 0.162 0.000 1.429 511 W CA 1.874 59.309 57.345 0.150 0.000 1.706 511 W CB 0.114 29.730 29.460 0.259 0.000 1.496 511 W HN 0.651 nan 8.180 nan 0.000 0.793 512 D N -1.675 119.121 120.400 0.659 0.000 2.540 512 D HA 0.088 4.728 4.640 -0.000 0.000 0.201 512 D C -1.985 174.629 176.300 0.524 0.000 0.980 512 D CA -0.730 53.541 54.000 0.453 0.000 0.896 512 D CB -0.576 40.364 40.800 0.233 0.000 3.727 512 D HN 0.276 nan 8.370 nan 0.000 0.466 513 Y N 1.011 121.419 120.300 0.180 0.000 2.570 513 Y HA 0.575 5.125 4.550 0.000 0.000 0.345 513 Y C 0.362 176.341 175.900 0.133 0.000 1.014 513 Y CA -1.093 57.105 58.100 0.162 0.000 1.063 513 Y CB 2.228 40.764 38.460 0.127 0.000 1.272 513 Y HN 0.159 nan 8.280 nan 0.000 0.477 514 K N 1.726 122.284 120.400 0.264 0.000 2.259 514 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 514 K C -1.895 174.841 176.600 0.226 0.000 0.936 514 K CA -0.633 55.773 56.287 0.199 0.000 0.810 514 K CB 2.076 34.662 32.500 0.144 0.000 1.143 514 K HN 0.480 nan 8.250 nan 0.000 0.427 515 V N 3.371 123.415 119.914 0.217 0.000 2.733 515 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 515 V C -1.082 175.136 176.094 0.207 0.000 1.084 515 V CA -0.950 61.486 62.300 0.227 0.000 0.905 515 V CB 2.052 34.043 31.823 0.280 0.000 1.010 515 V HN 1.030 nan 8.190 nan 0.000 0.424 516 N N 2.776 121.602 118.700 0.210 0.000 2.525 516 N HA 0.895 5.635 4.740 -0.000 0.000 0.270 516 N C -0.761 174.885 175.510 0.228 0.000 1.321 516 N CA -0.763 52.406 53.050 0.198 0.000 0.797 516 N CB 2.429 41.022 38.487 0.177 0.000 1.529 516 N HN 0.853 nan 8.380 nan 0.000 0.491 517 C N -1.340 118.059 119.300 0.166 0.000 3.340 517 C HA 0.858 5.318 4.460 -0.000 0.000 0.333 517 C C -1.686 173.299 174.990 -0.007 0.000 1.464 517 C CA -0.608 58.457 59.018 0.079 0.000 1.337 517 C CB 0.950 28.705 27.740 0.026 0.000 1.740 517 C HN 0.948 nan 8.230 nan 0.000 0.450 518 E N -0.149 119.962 120.200 -0.149 0.000 2.366 518 E HA 0.704 5.054 4.350 -0.000 0.000 0.278 518 E C -1.809 174.648 176.600 -0.240 0.000 0.923 518 E CA -0.131 56.194 56.400 -0.125 0.000 0.761 518 E CB 2.114 31.821 29.700 0.010 0.000 1.231 518 E HN 0.603 nan 8.360 nan 0.000 0.443 519 F N 3.348 123.071 119.950 -0.378 0.000 2.536 519 F HA 0.660 5.187 4.527 -0.000 0.000 0.322 519 F C -1.383 174.315 175.800 -0.171 0.000 1.144 519 F CA -1.123 56.668 58.000 -0.349 0.000 0.924 519 F CB 0.569 39.344 39.000 -0.375 0.000 1.181 519 F HN 0.491 nan 8.300 nan 0.000 0.438 520 I N 1.653 121.960 120.570 -0.437 0.000 3.354 520 I HA 0.792 4.962 4.170 -0.000 0.000 0.316 520 I C -1.525 174.328 176.117 -0.440 0.000 1.182 520 I CA -1.243 59.827 61.300 -0.383 0.000 0.942 520 I CB 2.451 40.329 38.000 -0.203 0.000 1.299 520 I HN 0.551 nan 8.210 nan 0.000 0.473 521 E N 1.302 121.354 120.200 -0.246 0.000 2.331 521 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 521 E C -1.759 174.853 176.600 0.019 0.000 0.895 521 E CA -0.759 55.561 56.400 -0.132 0.000 0.753 521 E CB 2.308 31.897 29.700 -0.185 0.000 1.216 521 E HN 0.662 nan 8.360 nan 0.000 0.434 522 I N 4.194 124.823 120.570 0.100 0.000 2.316 522 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 522 I C -1.131 175.052 176.117 0.111 0.000 1.107 522 I CA -0.804 60.559 61.300 0.105 0.000 1.219 522 I CB 0.043 38.119 38.000 0.127 0.000 1.455 522 I HN 0.523 nan 8.210 nan 0.000 0.498 523 Y N 6.731 127.031 120.300 0.000 0.000 2.342 523 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 523 Y C 0.532 176.433 175.900 0.001 0.000 0.965 523 Y CA -1.361 56.747 58.100 0.014 0.000 1.159 523 Y CB 0.538 39.064 38.460 0.111 0.000 1.157 523 Y HN 0.502 nan 8.280 nan 0.000 0.486 524 N N 5.372 123.879 118.700 -0.322 0.000 2.708 524 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 524 N C -0.130 175.262 175.510 -0.196 0.000 1.046 524 N CA 1.337 54.153 53.050 -0.389 0.000 0.715 524 N CB -0.604 37.447 38.487 -0.726 0.000 0.895 524 N HN 0.846 nan 8.380 nan 0.000 0.545 525 E N -2.565 117.572 120.200 -0.105 0.000 3.049 525 E HA -0.291 4.059 4.350 -0.000 0.000 0.272 525 E C -0.545 176.048 176.600 -0.012 0.000 1.051 525 E CA 1.103 57.480 56.400 -0.039 0.000 0.813 525 E CB -1.620 28.062 29.700 -0.031 0.000 1.409 525 E HN 0.699 nan 8.360 nan 0.000 0.454 526 N N -0.029 118.655 118.700 -0.025 0.000 2.518 526 N HA 0.355 5.095 4.740 -0.000 0.000 0.254 526 N C -0.119 175.434 175.510 0.071 0.000 0.979 526 N CA -0.440 52.620 53.050 0.016 0.000 0.930 526 N CB 1.017 39.491 38.487 -0.021 0.000 1.152 526 N HN 0.006 nan 8.380 nan 0.000 0.505 527 I N 2.496 123.126 120.570 0.101 0.000 2.741 527 I HA -0.031 4.139 4.170 -0.000 0.000 0.288 527 I C -0.190 176.012 176.117 0.142 0.000 1.192 527 I CA 0.203 61.563 61.300 0.101 0.000 1.426 527 I CB 0.278 38.338 38.000 0.100 0.000 1.367 527 I HN 0.134 nan 8.210 nan 0.000 0.563 528 V N 5.502 125.445 119.914 0.049 0.000 2.628 528 V HA 0.222 4.342 4.120 -0.000 0.000 0.306 528 V C -0.148 175.865 176.094 -0.135 0.000 1.045 528 V CA -0.757 61.568 62.300 0.041 0.000 0.905 528 V CB 1.920 33.782 31.823 0.065 0.000 0.997 528 V HN 0.581 nan 8.190 nan 0.000 0.436 529 D N 3.056 123.363 120.400 -0.156 0.000 2.468 529 D HA 0.265 4.905 4.640 -0.000 0.000 0.218 529 D C 0.958 177.184 176.300 -0.122 0.000 1.155 529 D CA -0.071 53.800 54.000 -0.216 0.000 0.924 529 D CB 0.793 41.460 40.800 -0.222 0.000 1.029 529 D HN 0.486 nan 8.370 nan 0.000 0.515 530 L N 2.687 123.793 121.223 -0.195 0.000 2.450 530 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 530 L C 1.885 178.767 176.870 0.019 0.000 1.149 530 L CA 0.630 55.380 54.840 -0.150 0.000 0.816 530 L CB -0.033 41.748 42.059 -0.464 0.000 0.932 530 L HN 0.435 nan 8.230 nan 0.000 0.449 531 L N -0.609 120.623 121.223 0.015 0.000 2.607 531 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 531 L C 1.208 178.098 176.870 0.034 0.000 1.123 531 L CA -0.151 54.721 54.840 0.054 0.000 0.890 531 L CB -0.100 41.980 42.059 0.036 0.000 1.103 531 L HN 0.319 nan 8.230 nan 0.000 0.468 546 K N 1.177 121.339 120.400 -0.397 0.000 2.211 546 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 546 K C -1.361 174.996 176.600 -0.405 0.000 1.024 546 K CA -0.464 55.624 56.287 -0.333 0.000 0.887 546 K CB 0.598 33.019 32.500 -0.132 0.000 1.084 546 K HN 0.312 nan 8.250 nan 0.000 0.463 547 H N 2.843 121.921 119.070 0.013 0.000 2.854 547 H HA 0.191 4.747 4.556 -0.000 0.000 0.275 547 H C -0.995 174.347 175.328 0.023 0.000 1.198 547 H CA -0.677 55.380 56.048 0.015 0.000 1.489 547 H CB 0.646 30.417 29.762 0.015 0.000 1.519 547 H HN 0.594 nan 8.280 nan 0.000 0.503 548 E N 2.234 122.506 120.200 0.119 0.000 2.183 548 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 548 E C -0.090 176.555 176.600 0.074 0.000 0.919 548 E CA -0.877 55.580 56.400 0.095 0.000 0.781 548 E CB 2.137 31.878 29.700 0.069 0.000 1.140 548 E HN 0.338 nan 8.360 nan 0.000 0.402 549 I N 3.172 123.794 120.570 0.085 0.000 2.581 549 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 549 I C 0.271 176.323 176.117 -0.108 0.000 1.129 549 I CA 0.342 61.616 61.300 -0.043 0.000 1.397 549 I CB 0.016 37.986 38.000 -0.050 0.000 1.399 549 I HN 0.228 nan 8.210 nan 0.000 0.537 550 R N 6.368 126.766 120.500 -0.169 0.000 2.320 550 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 550 R C -0.447 175.753 176.300 -0.168 0.000 0.969 550 R CA -0.752 55.284 56.100 -0.106 0.000 0.857 550 R CB 0.890 31.177 30.300 -0.021 0.000 1.160 550 R HN 0.537 nan 8.270 nan 0.000 0.491 551 H N 0.881 119.965 119.070 0.024 0.000 2.547 551 H HA 0.111 4.667 4.556 -0.000 0.000 0.362 551 H C -0.236 175.157 175.328 0.108 0.000 1.181 551 H CA 0.180 56.267 56.048 0.066 0.000 1.376 551 H CB 1.353 31.108 29.762 -0.012 0.000 1.488 551 H HN 0.389 nan 8.280 nan 0.000 0.583 552 D N 1.643 122.236 120.400 0.322 0.000 2.378 552 D HA 0.058 4.698 4.640 -0.000 0.000 0.265 552 D C 0.313 176.682 176.300 0.116 0.000 1.229 552 D CA -0.438 53.644 54.000 0.136 0.000 0.914 552 D CB 0.653 41.457 40.800 0.006 0.000 1.140 552 D HN 0.365 nan 8.370 nan 0.000 0.516 553 Q N 1.260 121.165 119.800 0.175 0.000 2.268 553 Q HA -0.219 4.121 4.340 -0.000 0.000 0.210 553 Q C 1.126 177.124 176.000 -0.003 0.000 0.988 553 Q CA 1.775 57.672 55.803 0.157 0.000 0.883 553 Q CB 0.187 28.994 28.738 0.114 0.000 0.911 553 Q HN 0.637 nan 8.270 nan 0.000 0.430 554 E N -0.675 119.498 120.200 -0.044 0.000 2.013 554 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 554 E C 1.978 178.486 176.600 -0.154 0.000 0.973 554 E CA 1.387 57.739 56.400 -0.080 0.000 0.842 554 E CB -0.596 29.066 29.700 -0.063 0.000 0.801 554 E HN 0.428 nan 8.360 nan 0.000 0.476 555 T N -0.922 113.531 114.554 -0.169 0.000 2.946 555 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 555 T C 0.871 175.374 174.700 -0.329 0.000 1.104 555 T CA 1.284 63.254 62.100 -0.217 0.000 1.114 555 T CB -0.244 68.484 68.868 -0.233 0.000 0.867 555 T HN 0.162 nan 8.240 nan 0.000 0.513 556 K N 0.862 120.960 120.400 -0.504 0.000 3.391 556 K HA -0.157 4.163 4.320 -0.000 0.000 0.307 556 K C 0.602 176.693 176.600 -0.848 0.000 1.304 556 K CA 1.072 56.647 56.287 -1.186 0.000 0.904 556 K CB -2.395 29.584 32.500 -0.868 0.000 1.293 556 K HN 0.898 nan 8.250 nan 0.000 0.470 557 T N -3.734 110.623 114.554 -0.329 0.000 2.801 557 T HA 0.577 4.927 4.350 -0.000 0.000 0.324 557 T C 0.265 175.073 174.700 0.180 0.000 1.088 557 T CA 0.072 62.125 62.100 -0.079 0.000 0.975 557 T CB 1.412 70.147 68.868 -0.223 0.000 1.316 557 T HN 0.050 nan 8.240 nan 0.000 0.533 558 T N 0.846 115.481 114.554 0.135 0.000 4.054 558 T HA 0.414 4.764 4.350 -0.000 0.000 0.353 558 T C -0.607 174.096 174.700 0.006 0.000 0.979 558 T CA -0.729 61.418 62.100 0.078 0.000 1.047 558 T CB 1.302 70.240 68.868 0.116 0.000 1.121 558 T HN 0.863 nan 8.240 nan 0.000 0.469 559 T N 2.776 117.297 114.554 -0.055 0.000 2.893 559 T HA 0.844 5.194 4.350 -0.000 0.000 0.279 559 T C -0.154 174.519 174.700 -0.044 0.000 0.991 559 T CA -0.754 61.321 62.100 -0.041 0.000 0.950 559 T CB 0.856 69.697 68.868 -0.044 0.000 1.223 559 T HN 0.480 nan 8.240 nan 0.000 0.585 560 I N 1.458 122.021 120.570 -0.011 0.000 2.571 560 I HA 0.217 4.386 4.170 -0.000 0.000 0.286 560 I C 0.327 176.473 176.117 0.048 0.000 1.134 560 I CA -0.823 60.485 61.300 0.013 0.000 1.052 560 I CB 2.106 40.109 38.000 0.005 0.000 1.237 560 I HN 0.780 nan 8.210 nan 0.000 0.435 561 T N 2.388 116.989 114.554 0.078 0.000 2.933 561 T HA 0.046 4.396 4.350 -0.000 0.000 0.306 561 T C 0.871 175.693 174.700 0.204 0.000 1.045 561 T CA -0.016 62.144 62.100 0.100 0.000 1.143 561 T CB 0.243 69.153 68.868 0.071 0.000 1.003 561 T HN 0.733 nan 8.240 nan 0.000 0.540 562 N N -0.245 118.539 118.700 0.140 0.000 2.693 562 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 562 N C -0.504 175.123 175.510 0.195 0.000 1.119 562 N CA 0.638 53.791 53.050 0.171 0.000 0.717 562 N CB -1.602 36.984 38.487 0.164 0.000 1.071 562 N HN 0.605 nan 8.380 nan 0.000 0.555 563 V N 1.528 121.483 119.914 0.069 0.000 2.394 563 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 563 V C 0.734 176.812 176.094 -0.027 0.000 1.031 563 V CA -0.380 61.876 62.300 -0.073 0.000 0.881 563 V CB 1.729 33.471 31.823 -0.134 0.000 0.982 563 V HN 0.171 nan 8.190 nan 0.000 0.451 564 T N 3.960 118.495 114.554 -0.031 0.000 2.871 564 T HA 0.052 4.402 4.350 -0.000 0.000 0.296 564 T C 0.310 175.008 174.700 -0.003 0.000 0.998 564 T CA 0.423 62.521 62.100 -0.005 0.000 1.162 564 T CB 0.498 69.366 68.868 -0.001 0.000 0.947 564 T HN 0.651 nan 8.240 nan 0.000 0.536 565 S N 2.576 118.285 115.700 0.016 0.000 2.669 565 S HA 0.376 4.846 4.470 -0.000 0.000 0.315 565 S C -0.124 174.503 174.600 0.045 0.000 1.106 565 S CA -0.849 57.372 58.200 0.035 0.000 1.107 565 S CB 0.042 63.266 63.200 0.039 0.000 0.990 565 S HN 0.838 nan 8.310 nan 0.000 0.471 566 C N 4.937 124.263 119.300 0.043 0.000 2.435 566 C HA 0.402 4.862 4.460 -0.000 0.000 0.375 566 C C 0.703 175.747 174.990 0.090 0.000 1.281 566 C CA -0.637 58.416 59.018 0.058 0.000 1.963 566 C CB -0.177 27.593 27.740 0.051 0.000 2.490 566 C HN 0.795 nan 8.230 nan 0.000 0.557 567 K N 3.137 123.592 120.400 0.091 0.000 2.338 567 K HA 0.232 4.552 4.320 -0.000 0.000 0.290 567 K C -0.384 176.297 176.600 0.135 0.000 1.069 567 K CA 0.025 56.379 56.287 0.111 0.000 0.941 567 K CB 0.281 32.834 32.500 0.089 0.000 1.023 567 K HN 0.624 nan 8.250 nan 0.000 0.477 568 L N 5.092 126.426 121.223 0.185 0.000 2.395 568 L HA 0.035 4.375 4.340 -0.000 0.000 0.268 568 L C 1.139 178.156 176.870 0.245 0.000 1.223 568 L CA 0.132 55.127 54.840 0.259 0.000 1.093 568 L CB -0.069 42.188 42.059 0.331 0.000 1.349 568 L HN 0.770 nan 8.230 nan 0.000 0.427 569 E N 0.477 120.760 120.200 0.139 0.000 2.075 569 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 569 E C 0.734 177.321 176.600 -0.022 0.000 0.969 569 E CA 0.523 56.956 56.400 0.055 0.000 0.815 569 E CB 0.516 30.244 29.700 0.046 0.000 0.776 569 E HN 0.637 nan 8.360 nan 0.000 0.457 570 S N -0.565 115.144 115.700 0.016 0.000 2.677 570 S HA 0.276 4.746 4.470 -0.000 0.000 0.304 570 S C 0.567 175.197 174.600 0.049 0.000 1.108 570 S CA -0.838 57.349 58.200 -0.022 0.000 0.944 570 S CB 1.853 65.051 63.200 -0.004 0.000 1.127 570 S HN -0.071 nan 8.310 nan 0.000 0.511 571 E N 0.474 120.690 120.200 0.028 0.000 2.427 571 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 571 E C 1.270 177.914 176.600 0.073 0.000 1.028 571 E CA 0.388 56.856 56.400 0.115 0.000 0.864 571 E CB 0.042 29.788 29.700 0.077 0.000 0.813 571 E HN 0.688 nan 8.360 nan 0.000 0.514 572 E N 0.547 120.772 120.200 0.043 0.000 2.072 572 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 572 E C 2.002 178.629 176.600 0.044 0.000 0.985 572 E CA 0.700 57.118 56.400 0.030 0.000 0.801 572 E CB -0.520 29.191 29.700 0.019 0.000 0.750 572 E HN 0.176 nan 8.360 nan 0.000 0.452 573 M N 1.486 121.123 119.600 0.063 0.000 2.065 573 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 573 M C 2.294 178.644 176.300 0.082 0.000 1.071 573 M CA 1.273 56.618 55.300 0.074 0.000 1.109 573 M CB -0.565 32.092 32.600 0.095 0.000 1.313 573 M HN -0.047 nan 8.290 nan 0.000 0.408 574 V N 0.692 120.674 119.914 0.114 0.000 2.370 574 V HA -0.323 3.797 4.120 -0.000 0.000 0.252 574 V C 2.567 178.673 176.094 0.021 0.000 1.068 574 V CA 2.253 64.602 62.300 0.082 0.000 1.061 574 V CB -1.077 30.814 31.823 0.113 0.000 0.656 574 V HN 0.546 nan 8.190 nan 0.000 0.455 575 E N -0.294 119.921 120.200 0.025 0.000 2.031 575 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 575 E C 2.153 178.751 176.600 -0.004 0.000 0.994 575 E CA 1.642 58.039 56.400 -0.005 0.000 0.800 575 E CB -0.182 29.519 29.700 0.002 0.000 0.752 575 E HN 0.563 nan 8.360 nan 0.000 0.447 576 I N 1.000 121.579 120.570 0.016 0.000 2.113 576 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 576 I C 2.478 178.610 176.117 0.025 0.000 1.070 576 I CA 0.935 62.247 61.300 0.020 0.000 1.332 576 I CB -0.344 37.674 38.000 0.030 0.000 1.044 576 I HN 0.084 nan 8.210 nan 0.000 0.402 577 I N -0.470 120.127 120.570 0.044 0.000 2.068 577 I HA -0.356 3.814 4.170 -0.000 0.000 0.238 577 I C 2.391 178.526 176.117 0.029 0.000 1.046 577 I CA 1.280 62.618 61.300 0.064 0.000 1.306 577 I CB -0.429 37.642 38.000 0.119 0.000 1.023 577 I HN 0.199 nan 8.210 nan 0.000 0.399 578 L N 0.729 121.945 121.223 -0.012 0.000 1.971 578 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 578 L C 2.482 179.303 176.870 -0.081 0.000 1.072 578 L CA 1.914 56.693 54.840 -0.101 0.000 0.758 578 L CB -1.416 40.553 42.059 -0.150 0.000 0.889 578 L HN 0.286 nan 8.230 nan 0.000 0.433 579 K N -0.107 120.262 120.400 -0.052 0.000 2.015 579 K HA -0.303 4.017 4.320 -0.000 0.000 0.216 579 K C 2.207 178.797 176.600 -0.017 0.000 1.052 579 K CA 2.373 58.637 56.287 -0.038 0.000 0.937 579 K CB -0.129 32.358 32.500 -0.022 0.000 0.719 579 K HN 0.083 nan 8.250 nan 0.000 0.446 580 K N -0.007 120.398 120.400 0.008 0.000 2.074 580 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 580 K C 1.877 178.515 176.600 0.063 0.000 1.048 580 K CA 1.589 57.900 56.287 0.040 0.000 0.926 580 K CB -0.283 32.254 32.500 0.061 0.000 0.713 580 K HN 0.306 nan 8.250 nan 0.000 0.444 581 A N 0.720 123.557 122.820 0.029 0.000 1.908 581 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 581 A C 1.980 179.592 177.584 0.046 0.000 1.181 581 A CA 2.175 54.226 52.037 0.023 0.000 0.627 581 A CB -0.868 17.955 19.000 -0.295 0.000 0.818 581 A HN 0.515 nan 8.150 nan 0.000 0.445 582 N N -0.592 118.096 118.700 -0.021 0.000 2.216 582 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 582 N C 1.700 177.213 175.510 0.004 0.000 1.017 582 N CA 1.254 54.289 53.050 -0.025 0.000 0.861 582 N CB -0.122 38.324 38.487 -0.069 0.000 0.986 582 N HN 0.377 nan 8.380 nan 0.000 0.428 583 K N 0.113 120.520 120.400 0.011 0.000 2.147 583 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 583 K C 1.773 178.390 176.600 0.027 0.000 1.049 583 K CA 0.777 57.074 56.287 0.016 0.000 0.936 583 K CB -0.163 32.348 32.500 0.019 0.000 0.722 583 K HN 0.309 nan 8.250 nan 0.000 0.446 584 L N 0.502 121.754 121.223 0.050 0.000 2.072 584 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 584 L C 1.758 178.642 176.870 0.024 0.000 1.079 584 L CA 1.018 55.887 54.840 0.048 0.000 0.752 584 L CB -0.090 42.039 42.059 0.117 0.000 0.906 584 L HN 0.019 nan 8.230 nan 0.000 0.436 585 R N -0.919 119.614 120.500 0.055 0.000 2.515 585 R HA 0.324 4.664 4.340 -0.000 0.000 0.294 585 R C 0.037 176.351 176.300 0.024 0.000 1.021 585 R CA 0.052 56.176 56.100 0.040 0.000 1.081 585 R CB 0.471 30.826 30.300 0.090 0.000 1.263 585 R HN 0.137 nan 8.270 nan 0.000 0.557 586 S N -0.540 115.170 115.700 0.018 0.000 2.841 586 S HA 0.725 5.195 4.470 -0.000 0.000 0.318 586 S C -0.202 174.408 174.600 0.016 0.000 1.127 586 S CA -0.307 57.904 58.200 0.018 0.000 0.883 586 S CB 2.172 65.381 63.200 0.014 0.000 1.271 586 S HN 0.106 nan 8.310 nan 0.000 0.567 596 S N 0.107 115.761 115.700 -0.076 0.000 2.465 596 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 596 S C 2.084 176.674 174.600 -0.016 0.000 1.000 596 S CA 1.544 59.676 58.200 -0.114 0.000 0.964 596 S CB -0.270 62.889 63.200 -0.068 0.000 0.763 596 S HN 0.432 nan 8.310 nan 0.000 0.512 597 S N 1.515 117.218 115.700 0.005 0.000 2.395 597 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 597 S C 1.552 176.178 174.600 0.043 0.000 1.027 597 S CA 0.190 58.400 58.200 0.017 0.000 0.965 597 S CB -0.147 63.057 63.200 0.007 0.000 0.812 597 S HN 0.353 nan 8.310 nan 0.000 0.482 598 R N 1.638 122.161 120.500 0.039 0.000 2.426 598 R HA 0.344 4.684 4.340 -0.000 0.000 0.263 598 R C -0.025 176.364 176.300 0.149 0.000 0.961 598 R CA 0.051 56.202 56.100 0.085 0.000 1.086 598 R CB -0.091 30.252 30.300 0.073 0.000 1.186 598 R HN 0.509 nan 8.270 nan 0.000 0.537 599 S N -0.802 114.979 115.700 0.134 0.000 2.732 599 S HA 0.510 4.980 4.470 -0.000 0.000 0.293 599 S C -0.929 173.883 174.600 0.354 0.000 1.159 599 S CA -0.929 57.387 58.200 0.194 0.000 0.847 599 S CB 1.691 64.951 63.200 0.101 0.000 1.169 599 S HN 0.161 nan 8.310 nan 0.000 0.501 600 H N 1.512 120.652 119.070 0.118 0.000 2.685 600 H HA 0.632 5.188 4.556 -0.000 0.000 0.307 600 H C -0.145 175.222 175.328 0.065 0.000 1.017 600 H CA -0.901 55.219 56.048 0.120 0.000 1.237 600 H CB 0.926 30.783 29.762 0.159 0.000 1.409 600 H HN 0.723 nan 8.280 nan 0.000 0.488 601 S N 2.884 118.680 115.700 0.161 0.000 2.585 601 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 601 S C -0.016 174.686 174.600 0.169 0.000 1.241 601 S CA -0.648 57.579 58.200 0.045 0.000 1.041 601 S CB 0.958 64.232 63.200 0.123 0.000 0.987 601 S HN 0.372 nan 8.310 nan 0.000 0.512 602 I N 2.167 122.811 120.570 0.124 0.000 2.571 602 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 602 I C -1.242 175.134 176.117 0.431 0.000 1.115 602 I CA -0.340 61.109 61.300 0.248 0.000 1.045 602 I CB 1.838 39.923 38.000 0.142 0.000 1.238 602 I HN 0.709 nan 8.210 nan 0.000 0.424 603 F N 7.339 127.477 119.950 0.314 0.000 2.411 603 F HA 0.679 5.206 4.527 -0.000 0.000 0.352 603 F C -0.444 175.387 175.800 0.051 0.000 1.123 603 F CA -0.654 57.472 58.000 0.211 0.000 1.044 603 F CB 0.855 39.821 39.000 -0.056 0.000 1.135 603 F HN 0.190 nan 8.300 nan 0.000 0.461 604 I N 7.483 128.059 120.570 0.010 0.000 2.389 604 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 604 I C -0.985 175.033 176.117 -0.165 0.000 0.999 604 I CA -0.697 60.565 61.300 -0.064 0.000 1.129 604 I CB 1.636 39.572 38.000 -0.107 0.000 1.288 604 I HN 0.324 nan 8.210 nan 0.000 0.444 605 I N 5.101 125.571 120.570 -0.167 0.000 2.378 605 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 605 I C -0.199 175.715 176.117 -0.338 0.000 0.992 605 I CA -0.354 60.865 61.300 -0.135 0.000 1.154 605 I CB 0.931 38.938 38.000 0.012 0.000 1.315 605 I HN 0.440 nan 8.210 nan 0.000 0.448 606 H N 7.260 126.338 119.070 0.013 0.000 2.623 606 H HA 0.393 4.949 4.556 0.000 0.000 0.299 606 H C -0.714 174.543 175.328 -0.118 0.000 1.052 606 H CA -0.558 55.423 56.048 -0.112 0.000 1.231 606 H CB 1.147 30.928 29.762 0.031 0.000 1.389 606 H HN 0.378 nan 8.280 nan 0.000 0.469 607 L N 2.765 123.912 121.223 -0.127 0.000 2.312 607 L HA 0.154 4.494 4.340 -0.000 0.000 0.287 607 L C 0.667 177.505 176.870 -0.054 0.000 1.091 607 L CA -0.143 54.714 54.840 0.029 0.000 0.846 607 L CB 0.605 42.718 42.059 0.090 0.000 1.219 607 L HN 0.333 nan 8.230 nan 0.000 0.439 608 S N 2.636 118.377 115.700 0.067 0.000 2.667 608 S HA 0.696 5.166 4.470 -0.000 0.000 0.304 608 S C -0.079 174.500 174.600 -0.034 0.000 1.135 608 S CA -0.510 57.742 58.200 0.088 0.000 1.125 608 S CB 0.870 64.209 63.200 0.232 0.000 0.996 608 S HN 0.709 nan 8.310 nan 0.000 0.474 609 G N 2.729 111.347 108.800 -0.304 0.000 2.644 609 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 609 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 609 G C 0.085 174.910 174.900 -0.125 0.000 1.395 609 G CA -0.414 44.373 45.100 -0.522 0.000 0.964 609 G HN 0.750 nan 8.290 nan 0.000 0.511 610 S N 1.319 117.031 115.700 0.020 0.000 2.393 610 S HA 0.616 5.086 4.470 -0.000 0.000 0.255 610 S C 0.312 174.845 174.600 -0.113 0.000 1.210 610 S CA 0.110 58.332 58.200 0.037 0.000 1.013 610 S CB 1.066 64.333 63.200 0.112 0.000 1.055 610 S HN 1.463 nan 8.310 nan 0.000 0.483 611 N N -1.655 116.900 118.700 -0.242 0.000 4.614 611 N HA 0.261 5.001 4.740 -0.000 0.000 0.158 611 N C 0.050 175.364 175.510 -0.327 0.000 1.311 611 N CA 0.352 53.179 53.050 -0.372 0.000 0.922 611 N CB -0.111 37.785 38.487 -0.985 0.000 1.696 611 N HN 0.738 nan 8.380 nan 0.000 0.871 612 A N 2.712 125.423 122.820 -0.182 0.000 1.909 612 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 612 A C 1.958 179.438 177.584 -0.173 0.000 1.223 612 A CA 2.222 54.173 52.037 -0.143 0.000 0.658 612 A CB -0.609 18.343 19.000 -0.079 0.000 0.831 612 A HN 0.686 nan 8.150 nan 0.000 0.462 613 K N -1.185 119.103 120.400 -0.188 0.000 1.990 613 K HA -0.153 4.167 4.320 -0.000 0.000 0.225 613 K C 1.718 178.200 176.600 -0.197 0.000 1.053 613 K CA 2.434 58.615 56.287 -0.176 0.000 0.982 613 K CB -0.792 31.597 32.500 -0.186 0.000 0.734 613 K HN 0.529 nan 8.250 nan 0.000 0.448 614 T N -1.071 113.309 114.554 -0.290 0.000 3.105 614 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 614 T C 0.912 175.431 174.700 -0.302 0.000 1.047 614 T CA 0.316 62.262 62.100 -0.257 0.000 0.944 614 T CB 0.466 69.186 68.868 -0.247 0.000 1.016 614 T HN 0.488 nan 8.240 nan 0.000 0.544 615 G N 2.274 110.856 108.800 -0.364 0.000 2.256 615 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.279 615 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.279 615 G C 0.481 175.030 174.900 -0.585 0.000 0.998 615 G CA 0.154 44.984 45.100 -0.450 0.000 0.720 615 G HN 0.934 nan 8.290 nan 0.000 0.521 616 A N 1.424 123.961 122.820 -0.472 0.000 2.752 616 A HA 0.410 4.730 4.320 -0.000 0.000 0.292 616 A C 0.795 178.261 177.584 -0.196 0.000 1.597 616 A CA -0.272 51.589 52.037 -0.293 0.000 1.241 616 A CB -0.322 18.565 19.000 -0.188 0.000 1.061 616 A HN 0.489 nan 8.150 nan 0.000 0.576 617 H N 1.174 120.228 119.070 -0.027 0.000 3.070 617 H HA 0.154 4.710 4.556 -0.000 0.000 0.313 617 H C 0.179 175.563 175.328 0.093 0.000 0.997 617 H CA 0.791 56.849 56.048 0.016 0.000 1.438 617 H CB 0.848 30.613 29.762 0.005 0.000 1.455 617 H HN 0.503 nan 8.280 nan 0.000 0.575 618 S N 3.899 119.739 115.700 0.234 0.000 2.594 618 S HA 0.385 4.855 4.470 -0.000 0.000 0.296 618 S C -1.426 173.272 174.600 0.162 0.000 1.124 618 S CA -0.656 57.665 58.200 0.202 0.000 1.011 618 S CB 0.629 63.968 63.200 0.232 0.000 1.016 618 S HN 0.546 nan 8.310 nan 0.000 0.485 619 Y N 2.766 123.104 120.300 0.063 0.000 2.462 619 Y HA 0.725 5.275 4.550 0.000 0.000 0.346 619 Y C -0.127 175.823 175.900 0.082 0.000 0.976 619 Y CA -0.171 57.968 58.100 0.065 0.000 1.044 619 Y CB 1.888 40.373 38.460 0.041 0.000 1.230 619 Y HN 0.834 nan 8.280 nan 0.000 0.455 620 G N 2.349 110.852 108.800 -0.494 0.000 2.720 620 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 620 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 620 G C -1.748 172.941 174.900 -0.351 0.000 1.437 620 G CA -0.779 44.183 45.100 -0.230 0.000 0.886 620 G HN 0.581 nan 8.290 nan 0.000 0.509 621 T N 0.097 114.587 114.554 -0.107 0.000 2.907 621 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 621 T C -0.910 173.766 174.700 -0.040 0.000 1.043 621 T CA -0.313 61.729 62.100 -0.097 0.000 1.003 621 T CB 1.474 70.373 68.868 0.052 0.000 1.084 621 T HN 0.375 nan 8.240 nan 0.000 0.483 622 L N 3.063 124.241 121.223 -0.075 0.000 2.385 622 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 622 L C -0.611 176.245 176.870 -0.023 0.000 0.990 622 L CA -0.648 54.176 54.840 -0.026 0.000 0.821 622 L CB 1.796 43.843 42.059 -0.020 0.000 1.279 622 L HN 0.584 nan 8.230 nan 0.000 0.412 623 N N 4.161 122.852 118.700 -0.016 0.000 2.483 623 N HA 0.590 5.330 4.740 -0.000 0.000 0.267 623 N C -1.403 174.067 175.510 -0.066 0.000 0.998 623 N CA -0.522 52.520 53.050 -0.014 0.000 0.918 623 N CB 1.524 40.006 38.487 -0.009 0.000 1.215 623 N HN 0.388 nan 8.380 nan 0.000 0.500 624 L N 2.341 123.577 121.223 0.021 0.000 2.264 624 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 624 L C -0.639 176.255 176.870 0.040 0.000 1.039 624 L CA -1.006 53.834 54.840 -0.000 0.000 0.829 624 L CB 0.546 42.615 42.059 0.016 0.000 1.211 624 L HN 0.202 nan 8.230 nan 0.000 0.427 625 V N 1.380 121.251 119.914 -0.072 0.000 2.435 625 V HA 0.280 4.400 4.120 -0.000 0.000 0.290 625 V C -0.339 175.825 176.094 0.116 0.000 1.030 625 V CA -0.479 61.841 62.300 0.034 0.000 0.881 625 V CB 2.118 33.940 31.823 -0.002 0.000 0.983 625 V HN 0.576 nan 8.190 nan 0.000 0.445 626 D N 4.552 125.038 120.400 0.143 0.000 2.472 626 D HA 0.380 5.020 4.640 -0.000 0.000 0.234 626 D C -0.063 176.289 176.300 0.086 0.000 1.088 626 D CA -0.260 53.813 54.000 0.122 0.000 0.882 626 D CB 0.619 41.500 40.800 0.135 0.000 1.037 626 D HN 0.392 nan 8.370 nan 0.000 0.520 627 L N 1.565 122.810 121.223 0.036 0.000 2.476 627 L HA 0.371 4.711 4.340 -0.000 0.000 0.264 627 L C 1.224 178.116 176.870 0.037 0.000 1.224 627 L CA -0.689 54.053 54.840 -0.162 0.000 0.821 627 L CB 0.414 42.415 42.059 -0.097 0.000 1.101 627 L HN 0.336 nan 8.230 nan 0.000 0.488 628 A N 0.836 123.796 122.820 0.234 0.000 2.287 628 A HA 0.477 4.797 4.320 -0.000 0.000 0.273 628 A C 0.645 178.282 177.584 0.088 0.000 1.091 628 A CA 0.013 52.194 52.037 0.241 0.000 0.817 628 A CB 0.188 19.396 19.000 0.346 0.000 1.069 628 A HN 0.836 nan 8.150 nan 0.000 0.492 629 G N 0.391 109.211 108.800 0.033 0.000 2.239 629 G HA2 0.238 4.198 3.960 -0.000 0.000 0.278 629 G HA3 0.238 4.198 3.960 -0.000 0.000 0.278 629 G C 1.008 175.869 174.900 -0.065 0.000 1.071 629 G CA 0.612 45.682 45.100 -0.049 0.000 1.198 629 G HN 1.352 nan 8.290 nan 0.000 0.410 630 S N 2.393 117.973 115.700 -0.201 0.000 2.547 630 S HA 0.216 4.686 4.470 -0.000 0.000 0.235 630 S C 1.694 176.221 174.600 -0.122 0.000 0.980 630 S CA 0.635 58.718 58.200 -0.195 0.000 0.941 630 S CB -0.252 62.553 63.200 -0.657 0.000 0.763 630 S HN 1.222 nan 8.310 nan 0.000 0.532 631 A N 1.650 124.391 122.820 -0.131 0.000 2.615 631 A HA 0.260 4.580 4.320 -0.000 0.000 0.230 631 A C 0.695 178.258 177.584 -0.035 0.000 1.062 631 A CA 0.228 52.209 52.037 -0.094 0.000 0.758 631 A CB 0.046 18.989 19.000 -0.095 0.000 0.995 631 A HN 0.683 nan 8.150 nan 0.000 0.511 644 R N 0.324 120.830 120.500 0.010 0.000 2.629 644 R HA 0.201 4.541 4.340 -0.000 0.000 0.408 644 R C 0.885 177.190 176.300 0.007 0.000 1.057 644 R CA 0.471 56.576 56.100 0.009 0.000 1.119 644 R CB -0.095 30.204 30.300 -0.001 0.000 1.403 644 R HN 0.579 nan 8.270 nan 0.000 0.576 645 E N -1.194 119.017 120.200 0.019 0.000 2.331 645 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 645 E C 0.252 176.883 176.600 0.051 0.000 1.008 645 E CA 1.592 58.007 56.400 0.025 0.000 0.843 645 E CB -0.067 29.714 29.700 0.135 0.000 0.761 645 E HN 0.047 nan 8.360 nan 0.000 0.507 646 T N 1.266 115.850 114.554 0.050 0.000 2.674 646 T HA -0.261 4.089 4.350 -0.000 0.000 0.265 646 T C 1.866 176.590 174.700 0.041 0.000 1.039 646 T CA 1.736 63.865 62.100 0.049 0.000 1.150 646 T CB -0.281 68.610 68.868 0.040 0.000 0.864 646 T HN 0.305 nan 8.240 nan 0.000 0.427 647 Q N 0.955 120.772 119.800 0.028 0.000 2.226 647 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 647 Q C 2.149 178.164 176.000 0.024 0.000 0.975 647 Q CA 1.263 57.081 55.803 0.024 0.000 0.866 647 Q CB -0.167 28.579 28.738 0.013 0.000 0.915 647 Q HN 0.314 nan 8.270 nan 0.000 0.440 648 N N 0.108 118.817 118.700 0.015 0.000 2.062 648 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 648 N C 1.542 177.064 175.510 0.020 0.000 1.042 648 N CA 1.515 54.566 53.050 0.002 0.000 0.845 648 N CB -0.188 38.281 38.487 -0.030 0.000 1.024 648 N HN 0.304 nan 8.380 nan 0.000 0.424 649 I N 0.928 121.523 120.570 0.041 0.000 2.151 649 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 649 I C 1.872 178.061 176.117 0.121 0.000 1.080 649 I CA 1.062 62.409 61.300 0.078 0.000 1.339 649 I CB -0.312 37.753 38.000 0.108 0.000 1.039 649 I HN 0.260 nan 8.210 nan 0.000 0.409 650 N N 0.368 119.127 118.700 0.098 0.000 2.309 650 N HA -0.191 4.549 4.740 -0.000 0.000 0.182 650 N C 1.889 177.459 175.510 0.101 0.000 1.018 650 N CA 0.798 53.913 53.050 0.108 0.000 0.876 650 N CB 0.018 38.553 38.487 0.081 0.000 0.972 650 N HN 0.382 nan 8.380 nan 0.000 0.434 651 K N 0.941 121.386 120.400 0.075 0.000 1.980 651 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 651 K C 2.126 178.777 176.600 0.085 0.000 1.043 651 K CA 0.869 57.193 56.287 0.061 0.000 0.938 651 K CB -0.208 32.313 32.500 0.035 0.000 0.724 651 K HN -0.101 nan 8.250 nan 0.000 0.438 652 S N 1.221 116.981 115.700 0.100 0.000 2.351 652 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 652 S C 2.102 176.834 174.600 0.220 0.000 1.035 652 S CA 1.453 59.749 58.200 0.160 0.000 1.031 652 S CB -0.381 62.915 63.200 0.160 0.000 0.928 652 S HN 0.275 nan 8.310 nan 0.000 0.433 653 L N 0.716 122.104 121.223 0.275 0.000 1.997 653 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 653 L C 2.761 179.767 176.870 0.227 0.000 1.074 653 L CA 1.766 56.766 54.840 0.266 0.000 0.763 653 L CB -0.752 41.490 42.059 0.306 0.000 0.890 653 L HN 0.351 nan 8.230 nan 0.000 0.434 654 S N -1.129 114.677 115.700 0.177 0.000 2.368 654 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 654 S C 2.256 176.881 174.600 0.041 0.000 1.030 654 S CA 1.511 59.776 58.200 0.108 0.000 0.999 654 S CB -0.505 62.741 63.200 0.076 0.000 0.844 654 S HN 0.594 nan 8.310 nan 0.000 0.459 655 C N 1.137 120.468 119.300 0.052 0.000 2.413 655 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 655 C C 2.533 177.515 174.990 -0.014 0.000 1.228 655 C CA 1.276 60.306 59.018 0.018 0.000 1.731 655 C CB -1.693 26.074 27.740 0.046 0.000 2.042 655 C HN 0.714 nan 8.230 nan 0.000 0.468 656 L N 1.927 123.159 121.223 0.015 0.000 2.021 656 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 656 L C 2.450 179.245 176.870 -0.125 0.000 1.074 656 L CA 2.803 57.608 54.840 -0.059 0.000 0.760 656 L CB -1.280 40.728 42.059 -0.084 0.000 0.889 656 L HN 0.478 nan 8.230 nan 0.000 0.433 657 G N -0.633 108.099 108.800 -0.113 0.000 2.586 657 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 657 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 657 G C 1.235 175.994 174.900 -0.234 0.000 1.216 657 G CA 1.051 45.938 45.100 -0.355 0.000 0.786 657 G HN 0.560 nan 8.290 nan 0.000 0.583 658 D N 0.325 120.638 120.400 -0.145 0.000 2.133 658 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 658 D C 2.712 178.964 176.300 -0.080 0.000 0.997 658 D CA 1.442 55.397 54.000 -0.075 0.000 0.840 658 D CB -0.489 40.274 40.800 -0.062 0.000 0.947 658 D HN 0.276 nan 8.370 nan 0.000 0.452 659 V N 1.727 121.554 119.914 -0.145 0.000 2.358 659 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 659 V C 2.566 178.549 176.094 -0.185 0.000 1.047 659 V CA 0.880 63.039 62.300 -0.235 0.000 1.035 659 V CB -0.230 31.439 31.823 -0.257 0.000 0.658 659 V HN 0.128 nan 8.190 nan 0.000 0.452 660 I N 0.377 120.862 120.570 -0.142 0.000 2.072 660 I HA -0.263 3.907 4.170 -0.000 0.000 0.235 660 I C 2.488 178.541 176.117 -0.106 0.000 1.058 660 I CA 2.499 63.734 61.300 -0.109 0.000 1.320 660 I CB -1.612 36.300 38.000 -0.145 0.000 1.047 660 I HN 0.479 nan 8.210 nan 0.000 0.397 661 H N 1.811 120.765 119.070 -0.195 0.000 2.275 661 H HA -0.277 4.279 4.556 -0.000 0.000 0.287 661 H C 2.104 177.355 175.328 -0.128 0.000 1.097 661 H CA 2.888 58.833 56.048 -0.171 0.000 1.169 661 H CB -0.517 29.129 29.762 -0.193 0.000 1.349 661 H HN 0.310 nan 8.280 nan 0.000 0.501 662 A N 0.469 123.022 122.820 -0.446 0.000 1.958 662 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 662 A C 2.824 180.229 177.584 -0.297 0.000 1.178 662 A CA 1.966 53.744 52.037 -0.433 0.000 0.642 662 A CB -1.035 17.839 19.000 -0.211 0.000 0.816 662 A HN 0.547 nan 8.150 nan 0.000 0.453 663 L N -1.284 119.817 121.223 -0.204 0.000 2.095 663 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 663 L C 2.365 179.176 176.870 -0.099 0.000 1.080 663 L CA 0.860 55.643 54.840 -0.094 0.000 0.759 663 L CB -0.404 41.645 42.059 -0.016 0.000 0.914 663 L HN 0.499 nan 8.230 nan 0.000 0.439 664 G N -0.865 107.854 108.800 -0.135 0.000 3.332 664 G HA2 0.019 3.979 3.960 -0.000 0.000 0.242 664 G HA3 0.019 3.979 3.960 -0.000 0.000 0.242 664 G C 0.278 175.087 174.900 -0.153 0.000 1.276 664 G CA -0.158 44.876 45.100 -0.111 0.000 0.988 664 G HN 0.102 nan 8.290 nan 0.000 0.517 665 Q N -0.379 119.299 119.800 -0.203 0.000 2.235 665 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 665 Q C -1.539 174.392 176.000 -0.115 0.000 0.951 665 Q CA -2.527 53.155 55.803 -0.202 0.000 0.890 665 Q CB 2.131 30.684 28.738 -0.308 0.000 1.279 665 Q HN -0.016 nan 8.270 nan 0.000 0.444 666 P HA -0.152 nan 4.420 nan 0.000 0.199 666 P C -0.204 177.062 177.300 -0.056 0.000 1.085 666 P CA 0.937 64.004 63.100 -0.056 0.000 0.924 666 P CB 0.108 31.781 31.700 -0.045 0.000 0.736 667 D N -0.599 119.768 120.400 -0.056 0.000 2.498 667 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 667 D C 0.575 176.830 176.300 -0.076 0.000 1.188 667 D CA 0.351 54.318 54.000 -0.056 0.000 1.028 667 D CB 0.015 40.785 40.800 -0.051 0.000 1.087 667 D HN 0.154 nan 8.370 nan 0.000 0.510 668 S N 0.793 116.450 115.700 -0.072 0.000 2.619 668 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 668 S C 1.809 176.378 174.600 -0.051 0.000 1.068 668 S CA 0.269 58.421 58.200 -0.080 0.000 0.926 668 S CB 0.275 63.422 63.200 -0.090 0.000 0.864 668 S HN 0.311 nan 8.310 nan 0.000 0.493 669 T N 2.418 116.952 114.554 -0.034 0.000 2.849 669 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 669 T C 1.352 176.028 174.700 -0.040 0.000 1.066 669 T CA 1.411 63.502 62.100 -0.015 0.000 1.130 669 T CB -0.349 68.513 68.868 -0.010 0.000 0.864 669 T HN 0.572 nan 8.240 nan 0.000 0.481 670 K N 0.384 120.738 120.400 -0.077 0.000 2.358 670 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 670 K C 0.880 177.333 176.600 -0.245 0.000 1.030 670 K CA -0.355 55.855 56.287 -0.128 0.000 1.097 670 K CB 0.551 32.996 32.500 -0.092 0.000 0.862 670 K HN 0.308 nan 8.250 nan 0.000 0.534 671 R N 1.360 121.742 120.500 -0.196 0.000 2.404 671 R HA 0.149 4.489 4.340 -0.000 0.000 0.291 671 R C -1.093 175.081 176.300 -0.210 0.000 1.025 671 R CA -0.194 55.776 56.100 -0.217 0.000 0.991 671 R CB 0.317 30.543 30.300 -0.123 0.000 1.053 671 R HN 0.057 nan 8.270 nan 0.000 0.479 672 H N 3.952 123.024 119.070 0.003 0.000 2.911 672 H HA 0.256 4.812 4.556 -0.000 0.000 0.273 672 H C -0.320 175.000 175.328 -0.013 0.000 1.157 672 H CA -0.306 55.752 56.048 0.017 0.000 1.402 672 H CB 0.351 30.122 29.762 0.015 0.000 1.463 672 H HN 0.364 nan 8.280 nan 0.000 0.475 673 I N 5.825 126.448 120.570 0.088 0.000 2.371 673 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 673 I C -1.692 174.368 176.117 -0.096 0.000 1.028 673 I CA -2.088 59.132 61.300 -0.133 0.000 1.345 673 I CB 1.267 39.005 38.000 -0.436 0.000 1.407 673 I HN 0.455 nan 8.210 nan 0.000 0.501 674 P HA 0.152 nan 4.420 nan 0.000 0.225 674 P C 0.466 177.748 177.300 -0.030 0.000 1.813 674 P CA -0.176 62.903 63.100 -0.035 0.000 1.013 674 P CB -0.131 31.547 31.700 -0.036 0.000 1.961 675 F N 1.722 121.715 119.950 0.072 0.000 2.126 675 F HA -0.173 4.354 4.527 0.000 0.000 0.299 675 F C 2.330 178.246 175.800 0.193 0.000 1.096 675 F CA 1.542 59.615 58.000 0.121 0.000 1.255 675 F CB -0.559 38.505 39.000 0.106 0.000 0.997 675 F HN 0.165 nan 8.300 nan 0.000 0.479 676 R N -0.231 120.457 120.500 0.312 0.000 2.323 676 R HA 0.016 4.356 4.340 -0.000 0.000 0.198 676 R C 0.625 176.921 176.300 -0.007 0.000 0.988 676 R CA 0.661 56.779 56.100 0.031 0.000 1.041 676 R CB -0.750 29.389 30.300 -0.268 0.000 0.926 676 R HN 0.109 nan 8.270 nan 0.000 0.476 677 N N 0.856 119.584 118.700 0.046 0.000 2.535 677 N HA 0.016 4.756 4.740 -0.000 0.000 0.203 677 N C -0.878 174.659 175.510 0.044 0.000 1.301 677 N CA 0.333 53.395 53.050 0.020 0.000 0.859 677 N CB 0.645 39.138 38.487 0.010 0.000 1.055 677 N HN 0.124 nan 8.380 nan 0.000 0.457 678 S N -1.344 114.407 115.700 0.084 0.000 2.604 678 S HA 0.169 4.639 4.470 -0.000 0.000 0.296 678 S C 0.440 175.151 174.600 0.186 0.000 1.097 678 S CA -0.699 57.569 58.200 0.114 0.000 0.883 678 S CB 0.771 64.046 63.200 0.126 0.000 1.081 678 S HN -0.016 nan 8.310 nan 0.000 0.448 679 K N 1.987 122.485 120.400 0.163 0.000 2.209 679 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 679 K C 1.780 178.538 176.600 0.265 0.000 1.048 679 K CA 1.669 58.087 56.287 0.218 0.000 0.940 679 K CB -0.179 32.407 32.500 0.144 0.000 0.729 679 K HN 0.526 nan 8.250 nan 0.000 0.451 680 L N 0.259 121.634 121.223 0.254 0.000 1.982 680 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 680 L C 2.108 179.163 176.870 0.309 0.000 1.078 680 L CA 2.509 57.526 54.840 0.296 0.000 0.749 680 L CB -1.344 40.937 42.059 0.370 0.000 0.894 680 L HN 0.394 nan 8.230 nan 0.000 0.436 681 T N -2.405 112.328 114.554 0.298 0.000 2.665 681 T HA -0.345 4.005 4.350 -0.000 0.000 0.268 681 T C 1.938 176.874 174.700 0.394 0.000 1.035 681 T CA 1.918 64.209 62.100 0.318 0.000 1.151 681 T CB -1.386 67.620 68.868 0.231 0.000 0.862 681 T HN 0.452 nan 8.240 nan 0.000 0.438 682 Y N 2.026 122.484 120.300 0.262 0.000 2.151 682 Y HA -0.062 4.488 4.550 -0.000 0.000 0.284 682 Y C 2.338 178.417 175.900 0.298 0.000 1.166 682 Y CA 0.790 59.048 58.100 0.263 0.000 1.163 682 Y CB -0.675 37.911 38.460 0.210 0.000 0.974 682 Y HN 0.213 nan 8.280 nan 0.000 0.511 683 L N -0.118 121.219 121.223 0.190 0.000 2.012 683 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 683 L C 1.459 178.404 176.870 0.124 0.000 1.073 683 L CA 2.067 56.958 54.840 0.084 0.000 0.748 683 L CB -0.355 41.794 42.059 0.148 0.000 0.891 683 L HN 0.379 nan 8.230 nan 0.000 0.431 684 L N -1.040 120.303 121.223 0.199 0.000 2.700 684 L HA 0.050 4.390 4.340 -0.000 0.000 0.234 684 L C 2.167 179.158 176.870 0.202 0.000 1.156 684 L CA -0.105 54.867 54.840 0.219 0.000 0.946 684 L CB -0.353 41.870 42.059 0.273 0.000 1.216 684 L HN 0.320 nan 8.230 nan 0.000 0.493 685 Q N -0.078 119.778 119.800 0.093 0.000 2.197 685 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 685 Q C 1.483 177.330 176.000 -0.256 0.000 0.984 685 Q CA 1.967 57.675 55.803 -0.157 0.000 0.869 685 Q CB -0.444 27.906 28.738 -0.645 0.000 0.906 685 Q HN 0.462 nan 8.270 nan 0.000 0.426 686 Y N 0.844 121.089 120.300 -0.092 0.000 2.365 686 Y HA 0.162 4.712 4.550 -0.000 0.000 0.293 686 Y C 1.620 177.534 175.900 0.023 0.000 1.119 686 Y CA 0.314 58.374 58.100 -0.067 0.000 1.203 686 Y CB 0.471 38.925 38.460 -0.011 0.000 1.026 686 Y HN 0.083 nan 8.280 nan 0.000 0.549 687 S N -0.065 115.780 115.700 0.243 0.000 2.618 687 S HA 0.237 4.707 4.470 -0.000 0.000 0.242 687 S C 1.040 175.762 174.600 0.203 0.000 0.972 687 S CA 0.119 58.436 58.200 0.196 0.000 1.004 687 S CB -0.284 63.022 63.200 0.177 0.000 0.778 687 S HN 0.280 nan 8.310 nan 0.000 0.459 688 L N 0.620 121.971 121.223 0.213 0.000 3.327 688 L HA 0.207 4.547 4.340 -0.000 0.000 0.299 688 L C 0.495 177.509 176.870 0.240 0.000 1.201 688 L CA 0.165 55.163 54.840 0.263 0.000 1.059 688 L CB 0.940 43.229 42.059 0.383 0.000 1.488 688 L HN 0.309 nan 8.230 nan 0.000 0.609 689 T N -4.390 110.265 114.554 0.168 0.000 2.864 689 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 689 T C 0.717 175.467 174.700 0.084 0.000 1.082 689 T CA -0.125 62.054 62.100 0.132 0.000 1.009 689 T CB 2.012 70.920 68.868 0.066 0.000 1.234 689 T HN 0.177 nan 8.240 nan 0.000 0.526 690 G N 2.081 110.918 108.800 0.061 0.000 2.629 690 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.313 690 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.313 690 G C -0.307 174.597 174.900 0.007 0.000 1.217 690 G CA 0.649 45.761 45.100 0.020 0.000 0.994 690 G HN 1.461 nan 8.290 nan 0.000 0.549 691 D N 0.696 121.056 120.400 -0.066 0.000 2.564 691 D HA 0.616 5.256 4.640 -0.000 0.000 0.226 691 D C 0.074 176.332 176.300 -0.069 0.000 1.149 691 D CA 0.149 54.068 54.000 -0.135 0.000 0.994 691 D CB 0.821 41.342 40.800 -0.465 0.000 1.029 691 D HN 0.404 nan 8.370 nan 0.000 0.517 692 S N 0.727 116.482 115.700 0.091 0.000 2.634 692 S HA 0.643 5.112 4.470 -0.000 0.000 0.296 692 S C -0.614 174.104 174.600 0.197 0.000 1.104 692 S CA -0.960 57.332 58.200 0.153 0.000 0.920 692 S CB 1.533 64.819 63.200 0.143 0.000 1.111 692 S HN 0.185 nan 8.310 nan 0.000 0.493 693 K N 1.464 121.979 120.400 0.192 0.000 2.413 693 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 693 K C -1.193 175.495 176.600 0.147 0.000 0.946 693 K CA -0.219 56.162 56.287 0.158 0.000 0.823 693 K CB 1.771 34.352 32.500 0.135 0.000 1.109 693 K HN 0.490 nan 8.250 nan 0.000 0.427 694 T N 3.545 118.190 114.554 0.151 0.000 2.863 694 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 694 T C -0.890 173.912 174.700 0.170 0.000 1.009 694 T CA -0.740 61.479 62.100 0.198 0.000 0.989 694 T CB 0.696 69.714 68.868 0.250 0.000 1.004 694 T HN 0.239 nan 8.240 nan 0.000 0.455 695 L N 3.203 124.558 121.223 0.220 0.000 2.438 695 L HA 0.610 4.950 4.340 -0.000 0.000 0.270 695 L C -0.903 176.145 176.870 0.297 0.000 0.972 695 L CA -0.976 53.970 54.840 0.175 0.000 0.831 695 L CB 2.034 44.239 42.059 0.243 0.000 1.273 695 L HN 0.504 nan 8.230 nan 0.000 0.405 696 M N 3.569 123.260 119.600 0.151 0.000 2.205 696 M HA 0.534 5.014 4.480 -0.000 0.000 0.344 696 M C -1.700 174.691 176.300 0.151 0.000 1.085 696 M CA 0.057 55.522 55.300 0.276 0.000 1.001 696 M CB 1.066 33.797 32.600 0.218 0.000 1.626 696 M HN 0.254 nan 8.290 nan 0.000 0.442 697 F N 4.652 124.794 119.950 0.321 0.000 2.427 697 F HA 0.550 5.077 4.527 -0.000 0.000 0.348 697 F C -0.615 175.317 175.800 0.221 0.000 1.125 697 F CA -0.558 57.611 58.000 0.283 0.000 0.989 697 F CB 1.530 40.696 39.000 0.276 0.000 1.165 697 F HN 0.280 nan 8.300 nan 0.000 0.442 698 V N 4.565 124.657 119.914 0.297 0.000 2.288 698 V HA 0.244 4.364 4.120 -0.000 0.000 0.266 698 V C -0.472 175.671 176.094 0.081 0.000 1.048 698 V CA -0.916 61.502 62.300 0.198 0.000 0.842 698 V CB 0.297 32.210 31.823 0.150 0.000 1.064 698 V HN 0.544 nan 8.190 nan 0.000 0.472 699 N N 5.248 123.992 118.700 0.073 0.000 2.430 699 N HA 0.568 5.308 4.740 -0.000 0.000 0.265 699 N C -0.409 175.063 175.510 -0.063 0.000 1.100 699 N CA -0.202 52.858 53.050 0.017 0.000 0.961 699 N CB 1.224 39.712 38.487 0.001 0.000 1.075 699 N HN 0.800 nan 8.380 nan 0.000 0.478 700 I N -1.955 118.579 120.570 -0.060 0.000 3.002 700 I HA 0.706 4.876 4.170 -0.000 0.000 0.310 700 I C -0.042 176.046 176.117 -0.047 0.000 1.087 700 I CA -0.975 60.280 61.300 -0.075 0.000 1.017 700 I CB 2.209 40.158 38.000 -0.085 0.000 1.226 700 I HN 0.303 nan 8.210 nan 0.000 0.443 701 S N 2.864 118.549 115.700 -0.024 0.000 2.651 701 S HA 0.698 5.168 4.470 -0.000 0.000 0.291 701 S C -2.025 172.597 174.600 0.037 0.000 1.141 701 S CA -1.413 56.800 58.200 0.021 0.000 1.027 701 S CB 1.577 64.843 63.200 0.111 0.000 1.043 701 S HN 0.694 nan 8.310 nan 0.000 0.530 702 P HA 0.138 nan 4.420 nan 0.000 0.245 702 P C 0.402 177.715 177.300 0.021 0.000 1.199 702 P CA 0.049 63.163 63.100 0.024 0.000 0.807 702 P CB -0.100 31.608 31.700 0.013 0.000 1.002 703 S N 1.135 116.848 115.700 0.021 0.000 2.555 703 S HA 0.046 4.516 4.470 -0.000 0.000 0.293 703 S C 1.506 176.073 174.600 -0.055 0.000 1.248 703 S CA 0.161 58.339 58.200 -0.037 0.000 1.096 703 S CB -0.334 62.806 63.200 -0.100 0.000 0.881 703 S HN 0.216 nan 8.310 nan 0.000 0.498 704 S N 3.630 119.301 115.700 -0.047 0.000 2.462 704 S HA -0.140 4.330 4.470 -0.000 0.000 0.243 704 S C 1.631 176.190 174.600 -0.070 0.000 1.003 704 S CA 1.019 59.200 58.200 -0.031 0.000 0.970 704 S CB -0.759 62.431 63.200 -0.018 0.000 0.762 704 S HN 1.041 nan 8.310 nan 0.000 0.510 705 S N 0.299 115.892 115.700 -0.179 0.000 2.786 705 S HA 0.124 4.594 4.470 -0.000 0.000 0.223 705 S C 0.450 174.842 174.600 -0.346 0.000 0.956 705 S CA -0.137 57.901 58.200 -0.270 0.000 0.961 705 S CB -0.731 62.248 63.200 -0.368 0.000 0.784 705 S HN 0.815 nan 8.310 nan 0.000 0.519 706 H N -0.843 118.222 119.070 -0.007 0.000 3.233 706 H HA 0.357 4.913 4.556 -0.000 0.000 0.252 706 H C 0.642 175.962 175.328 -0.013 0.000 1.175 706 H CA -0.503 55.536 56.048 -0.015 0.000 1.018 706 H CB 0.418 30.164 29.762 -0.027 0.000 2.006 706 H HN 0.256 nan 8.280 nan 0.000 0.714 707 I N 0.637 121.258 120.570 0.086 0.000 2.567 707 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 707 I C 1.632 177.780 176.117 0.052 0.000 1.184 707 I CA 1.254 62.591 61.300 0.062 0.000 1.451 707 I CB -0.761 37.272 38.000 0.056 0.000 1.089 707 I HN 0.443 nan 8.210 nan 0.000 0.441 708 N N 0.493 119.227 118.700 0.056 0.000 2.109 708 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 708 N C 1.719 177.246 175.510 0.028 0.000 1.034 708 N CA 0.728 53.803 53.050 0.041 0.000 0.846 708 N CB 0.082 38.596 38.487 0.045 0.000 1.010 708 N HN 0.128 nan 8.380 nan 0.000 0.425 709 E N 0.586 120.805 120.200 0.032 0.000 2.427 709 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 709 E C 1.372 177.956 176.600 -0.026 0.000 1.028 709 E CA 0.801 57.199 56.400 -0.004 0.000 0.864 709 E CB -0.120 29.561 29.700 -0.032 0.000 0.813 709 E HN 0.227 nan 8.360 nan 0.000 0.514 710 T N 0.521 115.069 114.554 -0.011 0.000 2.814 710 T HA 0.011 4.361 4.350 -0.000 0.000 0.254 710 T C 1.923 176.578 174.700 -0.075 0.000 1.037 710 T CA 0.841 62.916 62.100 -0.042 0.000 1.143 710 T CB -0.130 68.729 68.868 -0.014 0.000 0.866 710 T HN 0.128 nan 8.240 nan 0.000 0.431 711 L N 1.710 122.898 121.223 -0.058 0.000 2.089 711 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 711 L C 2.464 179.300 176.870 -0.057 0.000 1.079 711 L CA 1.089 55.876 54.840 -0.088 0.000 0.758 711 L CB -0.825 41.204 42.059 -0.050 0.000 0.891 711 L HN 0.200 nan 8.230 nan 0.000 0.433 712 N N -0.479 118.220 118.700 -0.002 0.000 2.084 712 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 712 N C 2.083 177.675 175.510 0.136 0.000 1.030 712 N CA 1.657 54.746 53.050 0.064 0.000 0.849 712 N CB -0.433 38.089 38.487 0.059 0.000 1.012 712 N HN 0.222 nan 8.380 nan 0.000 0.423 713 S N 1.325 117.078 115.700 0.089 0.000 2.348 713 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 713 S C 2.141 176.888 174.600 0.246 0.000 1.033 713 S CA 0.786 59.106 58.200 0.200 0.000 1.010 713 S CB -0.389 62.809 63.200 -0.003 0.000 0.891 713 S HN 0.251 nan 8.310 nan 0.000 0.442 714 L N 0.766 121.991 121.223 0.003 0.000 2.187 714 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 714 L C 2.629 179.505 176.870 0.009 0.000 1.100 714 L CA 1.162 55.949 54.840 -0.088 0.000 0.765 714 L CB -0.488 41.019 42.059 -0.919 0.000 0.904 714 L HN 0.185 nan 8.230 nan 0.000 0.437 715 R N -0.719 119.823 120.500 0.071 0.000 2.153 715 R HA -0.096 4.244 4.340 -0.000 0.000 0.218 715 R C 2.256 178.662 176.300 0.177 0.000 1.072 715 R CA 1.018 57.237 56.100 0.198 0.000 0.990 715 R CB -0.186 30.214 30.300 0.168 0.000 0.889 715 R HN 0.257 nan 8.270 nan 0.000 0.452 716 F N 1.277 121.265 119.950 0.065 0.000 2.031 716 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 716 F C 2.168 177.932 175.800 -0.061 0.000 1.133 716 F CA 1.592 59.579 58.000 -0.021 0.000 1.188 716 F CB -0.643 38.325 39.000 -0.054 0.000 0.974 716 F HN -0.055 nan 8.300 nan 0.000 0.473 717 A N 0.746 123.816 122.820 0.417 0.000 1.851 717 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 717 A C 2.409 179.967 177.584 -0.044 0.000 1.195 717 A CA 3.030 55.208 52.037 0.235 0.000 0.622 717 A CB -1.697 17.658 19.000 0.592 0.000 0.831 717 A HN 0.647 nan 8.150 nan 0.000 0.444 718 S N 1.555 117.227 115.700 -0.046 0.000 2.390 718 S HA -0.404 4.066 4.470 -0.000 0.000 0.234 718 S C 1.903 176.429 174.600 -0.123 0.000 1.063 718 S CA 2.295 60.415 58.200 -0.132 0.000 1.108 718 S CB -0.808 62.460 63.200 0.114 0.000 0.975 718 S HN 0.849 nan 8.310 nan 0.000 0.442 719 K N 0.969 121.302 120.400 -0.112 0.000 2.007 719 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 719 K C 2.041 178.514 176.600 -0.212 0.000 1.047 719 K CA 1.168 57.359 56.287 -0.161 0.000 0.937 719 K CB -0.974 31.421 32.500 -0.175 0.000 0.718 719 K HN 0.243 nan 8.250 nan 0.000 0.438 720 V N 2.218 121.938 119.914 -0.324 0.000 2.370 720 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 720 V C 1.023 177.025 176.094 -0.153 0.000 1.068 720 V CA 1.693 63.795 62.300 -0.330 0.000 1.061 720 V CB -0.858 30.585 31.823 -0.633 0.000 0.656 720 V HN 0.501 nan 8.190 nan 0.000 0.455 721 N N 0.153 118.763 118.700 -0.150 0.000 2.439 721 N HA 0.200 4.940 4.740 -0.000 0.000 0.243 721 N C -0.455 175.001 175.510 -0.090 0.000 1.088 721 N CA -0.051 52.931 53.050 -0.113 0.000 0.940 721 N CB 0.336 38.739 38.487 -0.140 0.000 1.180 721 N HN 0.287 nan 8.380 nan 0.000 0.505 722 S N 0.000 115.673 115.700 -0.044 0.000 2.498 722 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 722 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 722 S CB 0.000 63.226 63.200 0.043 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517